1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one

C24H32O2 — CID 162883414

IUPAC1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one
SMILESC=C1[C@@H]2CC[C@](C(=O)CCc3ccccc3)([C@@H]2OC)[C@@]1(C)C1CCCC1
InChIInChI=1S/C24H32O2/c1-17-20-15-16-24(22(20)26-3,23(17,2)19-11-7-8-12-19)21(25)14-13-18-9-5-4-6-10-18/h4-6,9-10,19-20,22H,1,7-8,11-16H2,2-3H3/t20-,22+,23+,24-/m0/s1
InChIKeyXELMFKCJQTWXBI-RBVMOCNTSA-N
MW352.52 g/mol
LogP5.37
Rot. Bonds6

About 1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one

1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one (PubChem CID 162883414) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one
PubChem CID162883414
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Name1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one
SMILESC=C1[C@@H]2CC[C@](C(=O)CCc3ccccc3)([C@@H]2OC)[C@@]1(C)C1CCCC1
InChIInChI=1S/C24H32O2/c1-17-20-15-16-24(22(20)26-3,23(17,2)19-11-7-8-12-19)21(25)14-13-18-9-5-4-6-10-18/h4-6,9-10,19-20,22H,1,7-8,11-16H2,2-3H3/t20-,22+,23+,24-/m0/s1
InChIKeyXELMFKCJQTWXBI-RBVMOCNTSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-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 1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one (CID 162883414) is 1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one is C=C1[C@@H]2CC[C@](C(=O)CCc3ccccc3)([C@@H]2OC)[C@@]1(C)C1CCCC1.
What is the InChIKey of 1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one?
The InChIKey is XELMFKCJQTWXBI-RBVMOCNTSA-N. The full InChI is InChI=1S/C24H32O2/c1-17-20-15-16-24(22(20)26-3,23(17,2)19-11-7-8-12-19)21(25)14-13-18-9-5-4-6-10-18/h4-6,9-10,19-20,22H,1,7-8,11-16H2,2-3H3/t20-,22+,23+,24-/m0/s1.
What are the key properties of 1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one?
1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one has a molecular weight of 352.52 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S,7R)-2-cyclopentyl-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one is sourced from PubChem (CID 162883414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).