(3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

C10H14O5 — CID 10398321

IUPAC(3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCOC1=C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C1=O
InChIInChI=1S/C10H14O5/c1-10(2)14-8-5(11)4-6(13-3)7(12)9(8)15-10/h4-5,8-9,11H,1-3H3/t5-,8+,9-/m1/s1
InChIKeyQXUJTEDCXCJDAZ-HFHMMWAZSA-N
MW214.22 g/mol
LogP-0.02
Rot. Bonds1

About (3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

(3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 10398321) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID10398321
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCOC1=C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C1=O
InChIInChI=1S/C10H14O5/c1-10(2)14-8-5(11)4-6(13-3)7(12)9(8)15-10/h4-5,8-9,11H,1-3H3/t5-,8+,9-/m1/s1
InChIKeyQXUJTEDCXCJDAZ-HFHMMWAZSA-N
XLogP-0.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-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 (3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 10398321) is (3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is COC1=C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C1=O.
What is the InChIKey of (3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is QXUJTEDCXCJDAZ-HFHMMWAZSA-N. The full InChI is InChI=1S/C10H14O5/c1-10(2)14-8-5(11)4-6(13-3)7(12)9(8)15-10/h4-5,8-9,11H,1-3H3/t5-,8+,9-/m1/s1.
What are the key properties of (3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 214.22 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7-hydroxy-5-methoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 10398321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).