(1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C21H34O2 — CID 59934803

IUPAC(1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCOC1(C)CC(C[C@@H](C)[C@H]2CCC3C(=O)CCC[C@@]32C)C=C1C
InChIInChI=1S/C21H34O2/c1-14(11-16-12-15(2)21(4,13-16)23-5)17-8-9-18-19(22)7-6-10-20(17,18)3/h12,14,16-18H,6-11,13H2,1-5H3/t14-,16?,17-,18?,20-,21?/m1/s1
InChIKeyLLGNQALEZPICAZ-PDRYEXLRSA-N
MW318.50 g/mol
LogP5.17
Rot. Bonds4

About (1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 59934803) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID59934803
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCOC1(C)CC(C[C@@H](C)[C@H]2CCC3C(=O)CCC[C@@]32C)C=C1C
InChIInChI=1S/C21H34O2/c1-14(11-16-12-15(2)21(4,13-16)23-5)17-8-9-18-19(22)7-6-10-20(17,18)3/h12,14,16-18H,6-11,13H2,1-5H3/t14-,16?,17-,18?,20-,21?/m1/s1
InChIKeyLLGNQALEZPICAZ-PDRYEXLRSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-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 (1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 59934803) is (1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is COC1(C)CC(C[C@@H](C)[C@H]2CCC3C(=O)CCC[C@@]32C)C=C1C.
What is the InChIKey of (1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is LLGNQALEZPICAZ-PDRYEXLRSA-N. The full InChI is InChI=1S/C21H34O2/c1-14(11-16-12-15(2)21(4,13-16)23-5)17-8-9-18-19(22)7-6-10-20(17,18)3/h12,14,16-18H,6-11,13H2,1-5H3/t14-,16?,17-,18?,20-,21?/m1/s1.
What are the key properties of (1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 318.50 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-1-[(2R)-1-(4-methoxy-3,4-dimethylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 59934803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).