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

C24H32O3 — CID 162863780

IUPAC1-[(1S,2R,4R,7R)-2-cyclopentyl-7-hydroxy-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@]1(C)C1CCCC1)[C@]2(O)OC
InChIInChI=1S/C24H32O3/c1-17-20-15-16-23(24(20,26)27-3,22(17,2)19-11-7-8-12-19)21(25)14-13-18-9-5-4-6-10-18/h4-6,9-10,19-20,26H,1,7-8,11-16H2,2-3H3/t20-,22+,23-,24-/m1/s1
InChIKeyWORPDIQGBLPXBX-GNLZIIPMSA-N
MW368.52 g/mol
LogP4.69
Rot. Bonds6

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

1-[(1S,2R,4R,7R)-2-cyclopentyl-7-hydroxy-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one (PubChem CID 162863780) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-[(1S,2R,4R,7R)-2-cyclopentyl-7-hydroxy-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,2R,4R,7R)-2-cyclopentyl-7-hydroxy-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one
PubChem CID162863780
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name1-[(1S,2R,4R,7R)-2-cyclopentyl-7-hydroxy-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@]1(C)C1CCCC1)[C@]2(O)OC
InChIInChI=1S/C24H32O3/c1-17-20-15-16-23(24(20,26)27-3,22(17,2)19-11-7-8-12-19)21(25)14-13-18-9-5-4-6-10-18/h4-6,9-10,19-20,26H,1,7-8,11-16H2,2-3H3/t20-,22+,23-,24-/m1/s1
InChIKeyWORPDIQGBLPXBX-GNLZIIPMSA-N
XLogP4.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one
CID 116750377
1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one
CID 162827825
1-[7-hydroxy-5-(hydroxymethyl)-7-methoxy-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxyphenyl)phenyl]propan-1-one
CID 162840955
1-[2-cyclopentyl-5-(hydroxymethyl)-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-[3-(3-hydroxyphenyl)phenyl]propan-1-one
CID 162835363
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
(1S,4R,5S)-4-methyl-5-(2-phenylethyl)-4-(3-phenylpropanoyl)-6-oxabicyclo[3.2.0]heptan-7-one
CID 102515944
1-[1-(dimethylamino)-3-methylcyclohexyl]-3-phenylpropan-1-one
CID 79074378
1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid
CID 83209928
(1-hydroxycyclobutyl) 3-phenylpropanoate
CID 175188270
1-[1-(aminomethyl)cyclopropyl]-3-phenylpropan-1-one
CID 116601238
1-(2,2-dimethylcyclopropyl)-3-phenylpropan-1-one
CID 107003801

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R,7R)-2-cyclopentyl-7-hydroxy-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(1S,2R,4R,7R)-2-cyclopentyl-7-hydroxy-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one (CID 162863780) is 1-[(1S,2R,4R,7R)-2-cyclopentyl-7-hydroxy-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(1S,2R,4R,7R)-2-cyclopentyl-7-hydroxy-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(1S,2R,4R,7R)-2-cyclopentyl-7-hydroxy-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@]1(C)C1CCCC1)[C@]2(O)OC.
What is the InChIKey of 1-[(1S,2R,4R,7R)-2-cyclopentyl-7-hydroxy-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one?
The InChIKey is WORPDIQGBLPXBX-GNLZIIPMSA-N. The full InChI is InChI=1S/C24H32O3/c1-17-20-15-16-23(24(20,26)27-3,22(17,2)19-11-7-8-12-19)21(25)14-13-18-9-5-4-6-10-18/h4-6,9-10,19-20,26H,1,7-8,11-16H2,2-3H3/t20-,22+,23-,24-/m1/s1.
What are the key properties of 1-[(1S,2R,4R,7R)-2-cyclopentyl-7-hydroxy-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one?
1-[(1S,2R,4R,7R)-2-cyclopentyl-7-hydroxy-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one has a molecular weight of 368.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R,7R)-2-cyclopentyl-7-hydroxy-7-methoxy-2-methyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one is sourced from PubChem (CID 162863780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).