(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one

C20H18O6 — CID 11002708

IUPAC(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
SMILESO=C1OC[C@@H](Cc2ccc3c(c2)OCO3)[C@@H]1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m1/s1
InChIKeyDDWGQGZPYDSYEL-CABCVRRESA-N
MW354.36 g/mol
LogP2.72
Rot. Bonds4

About (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one

(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one (PubChem CID 11002708) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
PubChem CID11002708
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
SMILESO=C1OC[C@@H](Cc2ccc3c(c2)OCO3)[C@@H]1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m1/s1
InChIKeyDDWGQGZPYDSYEL-CABCVRRESA-N
XLogP2.72
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one?
The IUPAC name of (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one (CID 11002708) is (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one.
What is the SMILES notation for (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one?
The canonical SMILES for (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one is O=C1OC[C@@H](Cc2ccc3c(c2)OCO3)[C@@H]1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one?
The InChIKey is DDWGQGZPYDSYEL-CABCVRRESA-N. The full InChI is InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m1/s1.
What are the key properties of (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one?
(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one has a molecular weight of 354.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one is sourced from PubChem (CID 11002708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).