(3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H25NO3 — CID 10493798

IUPAC(3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1C=C[C@H]([C@@H]2CCCC[C@H]2CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C17H25NO3/c1-10-7-8-13(12-6-4-3-5-11(12)9-19)15-14(10)16(20)18(2)17(15)21/h7-8,10-15,19H,3-6,9H2,1-2H3/t10-,11+,12-,13-,14-,15+/m1/s1
InChIKeySHCXWGBDEWCZRR-FVUFVHQMSA-N
MW291.39 g/mol
LogP1.84
Rot. Bonds2

About (3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 10493798) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID10493798
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1C=C[C@H]([C@@H]2CCCC[C@H]2CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C17H25NO3/c1-10-7-8-13(12-6-4-3-5-11(12)9-19)15-14(10)16(20)18(2)17(15)21/h7-8,10-15,19H,3-6,9H2,1-2H3/t10-,11+,12-,13-,14-,15+/m1/s1
InChIKeySHCXWGBDEWCZRR-FVUFVHQMSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-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

(3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10899845
(3aS,4R,7aS)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 5325739
(3aR,4R,7R,7aS)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10492659
(3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10564344
(3aR,4S,7S,7aS)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10637330
(3aS,4R,7R,7aR)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10686033
2-(6-Hydroxyhexyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 20386310
4-[3-(19-Hydroxynonadecoxy)-3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)pentyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 59962348
2-(4-Hydroxycyclohexyl)-4-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 141807300
(2S)-5-hydroxy-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one
CID 160190602
5-Hydroxy-1-methyl-4-(4-methylcyclohex-2-en-1-yl)pyrrolidin-2-one
CID 161405841
(3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10614542

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 10493798) is (3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C[C@@H]1C=C[C@H]([C@@H]2CCCC[C@H]2CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of (3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SHCXWGBDEWCZRR-FVUFVHQMSA-N. The full InChI is InChI=1S/C17H25NO3/c1-10-7-8-13(12-6-4-3-5-11(12)9-19)15-14(10)16(20)18(2)17(15)21/h7-8,10-15,19H,3-6,9H2,1-2H3/t10-,11+,12-,13-,14-,15+/m1/s1.
What are the key properties of (3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 291.39 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 10493798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).