1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one

C28H34O4 — CID 159449931

IUPAC1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one
SMILESCC(=O)[C@@H]1CC(=O)[C@@H](Cc2ccccc2)C1.CC(=O)[C@@H]1CC(O)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C14H18O2.C14H16O2/c2*1-10(15)12-8-13(14(16)9-12)7-11-5-3-2-4-6-11/h2-6,12-14,16H,7-9H2,1H3;2-6,12-13H,7-9H2,1H3/t12-,13-,14?;12-,13-/m00/s1
InChIKeyLTFYMRNLJOSYIW-MAQMZVDPSA-N
MW434.58 g/mol
LogP4.62
Rot. Bonds6

About 1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one

1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one (PubChem CID 159449931) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one.

Molecular Properties

Compound Name1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one
PubChem CID159449931
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Name1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one
SMILESCC(=O)[C@@H]1CC(=O)[C@@H](Cc2ccccc2)C1.CC(=O)[C@@H]1CC(O)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C14H18O2.C14H16O2/c2*1-10(15)12-8-13(14(16)9-12)7-11-5-3-2-4-6-11/h2-6,12-14,16H,7-9H2,1H3;2-6,12-13H,7-9H2,1H3/t12-,13-,14?;12-,13-/m00/s1
InChIKeyLTFYMRNLJOSYIW-MAQMZVDPSA-N
XLogP4.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Hydroxycyclopentyl)-2-phenylethanone
CID 23033532
(3aS,4R,5R,6aR)-5-hydroxy-4-(4-phenylbutanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 56629156
2-[(1R,2S,5S)-2-hydroxy-5-(4-phenylbutanoyl)cyclopentyl]acetic acid
CID 57205162
1-[7-Hydroxy-3-(4-iodophenyl)-2-bicyclo[3.2.1]oct-2-enyl]propan-2-one
CID 69546361
2-Benzylcyclopentan-1-one;2-benzyl-3-hydroxycyclopentan-1-one
CID 70019815
1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one
CID 141424710
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-(3-oxodecyl)-5-phenylcyclopentyl]hept-5-enoic acid
CID 141424711
7-Hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 155105595
3-(Hydroxymethyl)cyclopentan-1-one;6-hydroxy-5-methyl-1-phenylhexan-3-one;3-(2-phenylethyl)cycloheptan-1-one
CID 157960730
1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-one
CID 158222615
(2S)-4-phenylbutan-2-ol;4-phenylbutan-2-one;propan-2-ol;propan-2-one
CID 158770205
propan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 158778827

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one?
The IUPAC name of 1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one (CID 159449931) is 1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one.
What is the SMILES notation for 1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one?
The canonical SMILES for 1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one is CC(=O)[C@@H]1CC(=O)[C@@H](Cc2ccccc2)C1.CC(=O)[C@@H]1CC(O)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of 1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one?
The InChIKey is LTFYMRNLJOSYIW-MAQMZVDPSA-N. The full InChI is InChI=1S/C14H18O2.C14H16O2/c2*1-10(15)12-8-13(14(16)9-12)7-11-5-3-2-4-6-11/h2-6,12-14,16H,7-9H2,1H3;2-6,12-13H,7-9H2,1H3/t12-,13-,14?;12-,13-/m00/s1.
What are the key properties of 1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one?
1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one has a molecular weight of 434.58 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-benzyl-4-hydroxycyclopentyl]ethanone;cis-(2R,4S)-4-acetyl-2-benzylcyclopentan-1-one is sourced from PubChem (CID 159449931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).