(3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

C7H8O3 — CID 89357111

IUPAC(3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESO=C1C=CC[C@@H]2OCO[C@H]12
InChIInChI=1S/C7H8O3/c8-5-2-1-3-6-7(5)10-4-9-6/h1-2,6-7H,3-4H2/t6-,7+/m0/s1
InChIKeyYDZKJIOKTYBBKF-NKWVEPMBSA-N
MW140.14 g/mol
LogP0.26
Rot. Bonds

About (3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

(3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 89357111) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID89357111
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESO=C1C=CC[C@@H]2OCO[C@H]12
InChIInChI=1S/C7H8O3/c8-5-2-1-3-6-7(5)10-4-9-6/h1-2,6-7H,3-4H2/t6-,7+/m0/s1
InChIKeyYDZKJIOKTYBBKF-NKWVEPMBSA-N
XLogP0.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 89357111) is (3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is O=C1C=CC[C@@H]2OCO[C@H]12.
What is the InChIKey of (3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is YDZKJIOKTYBBKF-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H8O3/c8-5-2-1-3-6-7(5)10-4-9-6/h1-2,6-7H,3-4H2/t6-,7+/m0/s1.
What are the key properties of (3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 140.14 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 89357111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).