(3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one

C9H13O4+ — CID 163611242

IUPAC(3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one
SMILESCC1(C)OC2[C@H]([OH+]1)C(=O)C=C[C@@H]2O
InChIInChI=1S/C9H12O4/c1-9(2)12-7-5(10)3-4-6(11)8(7)13-9/h3-5,7-8,10H,1-2H3/p+1/t5-,7?,8+/m0/s1
InChIKeyHGCFQLJTJYOOEV-IRAGSFCVSA-O
MW185.20 g/mol
LogP-0.48
Rot. Bonds

About (3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one

(3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one (PubChem CID 163611242) has the molecular formula C9H13O4+ and a molecular weight of 185.20 g/mol. Its IUPAC name is (3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one.

Molecular Properties

Compound Name(3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one
PubChem CID163611242
Molecular FormulaC9H13O4+
Molecular Weight185.20 g/mol
Exact Mass185.08
IUPAC Name(3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one
SMILESCC1(C)OC2[C@H]([OH+]1)C(=O)C=C[C@@H]2O
InChIInChI=1S/C9H12O4/c1-9(2)12-7-5(10)3-4-6(11)8(7)13-9/h3-5,7-8,10H,1-2H3/p+1/t5-,7?,8+/m0/s1
InChIKeyHGCFQLJTJYOOEV-IRAGSFCVSA-O
XLogP-0.48
TPSA59.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one?
The IUPAC name of (3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one (CID 163611242) is (3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one.
What is the SMILES notation for (3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one?
The canonical SMILES for (3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one is CC1(C)OC2[C@H]([OH+]1)C(=O)C=C[C@@H]2O.
What is the InChIKey of (3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one?
The InChIKey is HGCFQLJTJYOOEV-IRAGSFCVSA-O. The full InChI is InChI=1S/C9H12O4/c1-9(2)12-7-5(10)3-4-6(11)8(7)13-9/h3-5,7-8,10H,1-2H3/p+1/t5-,7?,8+/m0/s1.
What are the key properties of (3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one?
(3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one has a molecular weight of 185.20 g/mol, XLogP of -0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S)-7-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-3-ium-4-one is sourced from PubChem (CID 163611242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).