(3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one

C9H13NO2 — CID 67518726

IUPAC(3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one
SMILESO=C1N[C@H](CO)[C@H]2CC=CC[C@@H]12
InChIInChI=1S/C9H13NO2/c11-5-8-6-3-1-2-4-7(6)9(12)10-8/h1-2,6-8,11H,3-5H2,(H,10,12)/t6-,7+,8+/m0/s1
InChIKeyBFYMTDIQXYDIRP-XLPZGREQSA-N
MW167.21 g/mol
LogP0.06
Rot. Bonds1

About (3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one

(3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one (PubChem CID 67518726) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one
PubChem CID67518726
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one
SMILESO=C1N[C@H](CO)[C@H]2CC=CC[C@@H]12
InChIInChI=1S/C9H13NO2/c11-5-8-6-3-1-2-4-7(6)9(12)10-8/h1-2,6-8,11H,3-5H2,(H,10,12)/t6-,7+,8+/m0/s1
InChIKeyBFYMTDIQXYDIRP-XLPZGREQSA-N
XLogP0.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-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 (3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one?
The IUPAC name of (3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one (CID 67518726) is (3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one.
What is the SMILES notation for (3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one?
The canonical SMILES for (3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one is O=C1N[C@H](CO)[C@H]2CC=CC[C@@H]12.
What is the InChIKey of (3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one?
The InChIKey is BFYMTDIQXYDIRP-XLPZGREQSA-N. The full InChI is InChI=1S/C9H13NO2/c11-5-8-6-3-1-2-4-7(6)9(12)10-8/h1-2,6-8,11H,3-5H2,(H,10,12)/t6-,7+,8+/m0/s1.
What are the key properties of (3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one?
(3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one has a molecular weight of 167.21 g/mol, XLogP of 0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-(hydroxymethyl)-2,3,3a,4,7,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 67518726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).