2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C16H25NO3 — CID 167284172

IUPAC2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1C[C@@H]1CCCC[C@H]1CO
InChIInChI=1S/C16H25NO3/c18-10-12-6-2-1-5-11(12)9-17-15(19)13-7-3-4-8-14(13)16(17)20/h11-14,18H,1-10H2/t11-,12-,13?,14?/m0/s1
InChIKeyOBVNTYKRAPAGRD-FEPKRQSRSA-N
MW279.38 g/mol
LogP1.96
Rot. Bonds3

About 2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 167284172) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID167284172
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1C[C@@H]1CCCC[C@H]1CO
InChIInChI=1S/C16H25NO3/c18-10-12-6-2-1-5-11(12)9-17-15(19)13-7-3-4-8-14(13)16(17)20/h11-14,18H,1-10H2/t11-,12-,13?,14?/m0/s1
InChIKeyOBVNTYKRAPAGRD-FEPKRQSRSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(hydroxymethyl)cyclopentyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 106364697
4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 79526416
2-[2-(hydroxymethyl)cyclopentyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 106364689
(3aS,7aR)-2-[(2-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104963170
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropanamide
CID 106172344
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanamide
CID 114513836
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide
CID 7335027
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dimethylacetamide
CID 3112661
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]prop-2-enoic acid
CID 114512813
acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol
CID 71398880
(3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 90477926
(4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione
CID 131855842

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 167284172) is 2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1C[C@@H]1CCCC[C@H]1CO.
What is the InChIKey of 2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is OBVNTYKRAPAGRD-FEPKRQSRSA-N. The full InChI is InChI=1S/C16H25NO3/c18-10-12-6-2-1-5-11(12)9-17-15(19)13-7-3-4-8-14(13)16(17)20/h11-14,18H,1-10H2/t11-,12-,13?,14?/m0/s1.
What are the key properties of 2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 279.38 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 167284172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).