(3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

C10H14O4 — CID 22298113

IUPAC(3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1=C[C@@H]2OC(C)(C)O[C@@H]2[C@H](O)C1=O
InChIInChI=1S/C10H14O4/c1-5-4-6-9(8(12)7(5)11)14-10(2,3)13-6/h4,6,8-9,12H,1-3H3/t6-,8+,9-/m0/s1
InChIKeyJAWPESHUBVPFNL-ZQARSLAVSA-N
MW198.22 g/mol
LogP0.40
Rot. Bonds

About (3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one

(3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (PubChem CID 22298113) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
PubChem CID22298113
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
SMILESCC1=C[C@@H]2OC(C)(C)O[C@@H]2[C@H](O)C1=O
InChIInChI=1S/C10H14O4/c1-5-4-6-9(8(12)7(5)11)14-10(2,3)13-6/h4,6,8-9,12H,1-3H3/t6-,8+,9-/m0/s1
InChIKeyJAWPESHUBVPFNL-ZQARSLAVSA-N
XLogP0.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one (CID 22298113) is (3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is CC1=C[C@@H]2OC(C)(C)O[C@@H]2[C@H](O)C1=O.
What is the InChIKey of (3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is JAWPESHUBVPFNL-ZQARSLAVSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-4-6-9(8(12)7(5)11)14-10(2,3)13-6/h4,6,8-9,12H,1-3H3/t6-,8+,9-/m0/s1.
What are the key properties of (3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one?
(3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 198.22 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-4-hydroxy-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 22298113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).