4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

C28H26O8S — CID 171976017

IUPAC4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc(C(Sc2ccccc2)C2C(=O)OCC2C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C28H26O8S/c1-31-22-12-17(13-23(32-2)26(22)33-3)27(37-18-7-5-4-6-8-18)24-19(14-34-28(24)30)25(29)16-9-10-20-21(11-16)36-15-35-20/h4-13,19,24,27H,14-15H2,1-3H3
InChIKeyFBEIXIQZAXLBOC-UHFFFAOYSA-N
MW522.58 g/mol
LogP4.95
Rot. Bonds9

About 4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one (PubChem CID 171976017) has the molecular formula C28H26O8S and a molecular weight of 522.58 g/mol. Its IUPAC name is 4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
PubChem CID171976017
Molecular FormulaC28H26O8S
Molecular Weight522.58 g/mol
Exact Mass522.13
IUPAC Name4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc(C(Sc2ccccc2)C2C(=O)OCC2C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C28H26O8S/c1-31-22-12-17(13-23(32-2)26(22)33-3)27(37-18-7-5-4-6-8-18)24-19(14-34-28(24)30)25(29)16-9-10-20-21(11-16)36-15-35-20/h4-13,19,24,27H,14-15H2,1-3H3
InChIKeyFBEIXIQZAXLBOC-UHFFFAOYSA-N
XLogP4.95
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of 4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one (CID 171976017) is 4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for 4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for 4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one is COc1cc(C(Sc2ccccc2)C2C(=O)OCC2C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of 4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one?
The InChIKey is FBEIXIQZAXLBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O8S/c1-31-22-12-17(13-23(32-2)26(22)33-3)27(37-18-7-5-4-6-8-18)24-19(14-34-28(24)30)25(29)16-9-10-20-21(11-16)36-15-35-20/h4-13,19,24,27H,14-15H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one?
4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one has a molecular weight of 522.58 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 171976017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).