β-peltatin 518-29-6 CAS NO.518-29-6

Min.Order Quantity:: 1 Gram

Purity:: 98% min

Port:: SHANGHAI

Payment Terms:: L/C,T/T,

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Product Details

Keywords

5-19-10-00670 (Beilstein Handbook Reference)
β-peltatin
518-29-6

Quick Details

ProName: β-peltatin 518-29-6
CasNo: 518-29-6
Molecular Formula: C22H22O8
Appearance: Liquid
Application: Organic Chemicals
DeliveryTime: around 15 days
PackAge: as requested
Port: SHANGHAI
ProductionCapacity: 10 Kilogram/Month
Purity: 98% min
Storage: room temperature
Transportation: as requested
LimitNum: 1 Gram
Heavy metal: N/A
Grade: Industrial Grade

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Details

identification and related records
【name】
peltatin
【iupac name】
(5ar,8ar,9r)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,
9-tetrahydro-5h-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
【cas registry number】
518-29-6
【synonyms】
peltatin
(5r)-5,8,8aβ,9-tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aαh)-one
β-peltatin a
【molecular formula】
c22h22o8 (products with the same molecular formula)
【molecular weight】
0
【inchi】
inchi=1/c22h22o8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23h,4,8-9h2,1-3h3/t11-,17+,18-/m0/s1
【canonical smiles】
coc1=cc(=cc(=c1oc)oc)c2c3c(cc4=c(c5=c(c=c24)oco5)o)coc3=o
【isomers smiles】
coc1=cc(=cc(=c1oc)oc)[c@h]2[c@@h]3[c@@h](cc4=c(c5=c(c=c24)oco5)o)coc3=o
chemical and physical properties
【density】
1.363g/cm3
【boiling point】
586.8°c at 760 mmhg
【refractive index】
1.604
【flash point】
205.8°c
【computed properties】
molecular weight:414.40528 [g/mol]
molecular formula:c22h22o8
xlogp3-aa:2.9
h-bond donor:1
h-bond acceptor:8
rotatable bond count:4
tautomer count:2
exact mass:414.131468
monoisotopic mass:414.131468
topological polar surface area:92.7
heavy atom count:30
formal charge:0
complexity:629
isotope atom count:0
defined atom stereocenter count:3
undefined atom stereocenter count:0
defined bond stereocenter count:0
undefined bond stereocenter count:0
covalently-bonded unit count:1
feature 3d acceptor count:6
feature 3d donor count:1
feature 3d ring count:5
effective rotor count:5.4
conformer sampling rmsd:0.8
cid conformer count:3