1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one

C28H44O2 — CID 141424710

IUPAC1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one
SMILESCCCC/C=C\C[C@H]1[C@@H](CCC(=O)CCCCCCC)[C@H](O)C[C@@H]1c1ccccc1
InChIInChI=1S/C28H44O2/c1-3-5-7-9-14-18-24(29)20-21-26-25(19-15-10-8-6-4-2)27(22-28(26)30)23-16-12-11-13-17-23/h10-13,15-17,25-28,30H,3-9,14,18-22H2,1-2H3/b15-10-/t25-,26+,27+,28+/m0/s1
InChIKeyYHXHOCSDPXPBIW-ALIYPTNQSA-N
MW412.66 g/mol
LogP7.61
Rot. Bonds15

About 1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one

1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one (PubChem CID 141424710) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one.

Molecular Properties

Compound Name1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one
PubChem CID141424710
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one
SMILESCCCC/C=C\C[C@H]1[C@@H](CCC(=O)CCCCCCC)[C@H](O)C[C@@H]1c1ccccc1
InChIInChI=1S/C28H44O2/c1-3-5-7-9-14-18-24(29)20-21-26-25(19-15-10-8-6-4-2)27(22-28(26)30)23-16-12-11-13-17-23/h10-13,15-17,25-28,30H,3-9,14,18-22H2,1-2H3/b15-10-/t25-,26+,27+,28+/m0/s1
InChIKeyYHXHOCSDPXPBIW-ALIYPTNQSA-N
XLogP7.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one with MolForge

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Launch Full Analysis

Related Compounds

7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenyl-pentyl)-cyclopentyl]-heptanoic acid
CID 15486806
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-((R)-3-hydroxy-5-o-tolyl-pentyl)-cyclopentyl]-heptanoic acid
CID 44285146
7-{(1R,2R,3R,5S)-2-[(R)-5-(3-Ethyl-phenyl)-3-hydroxy-pentyl]-3,5-dihydroxy-cyclopentyl}-heptanoic acid
CID 44285209
10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid
CID 156012159
5-Hydroxy-1-phenyldecan-3-one
CID 57397938
5-Hydroxy-1-phenyldodecan-3-one
CID 137432120
15-Keto Latanoprost Acid
CID 71749686
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 10046549
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 10409554
methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 10432730
7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465600
7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-((R)-3-hydroxy-5-p-tolyl-pentyl)-cyclopentyl]-heptanoic acid
CID 44285145

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one?
The IUPAC name of 1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one (CID 141424710) is 1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one.
What is the SMILES notation for 1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one?
The canonical SMILES for 1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one is CCCC/C=C\C[C@H]1[C@@H](CCC(=O)CCCCCCC)[C@H](O)C[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one?
The InChIKey is YHXHOCSDPXPBIW-ALIYPTNQSA-N. The full InChI is InChI=1S/C28H44O2/c1-3-5-7-9-14-18-24(29)20-21-26-25(19-15-10-8-6-4-2)27(22-28(26)30)23-16-12-11-13-17-23/h10-13,15-17,25-28,30H,3-9,14,18-22H2,1-2H3/b15-10-/t25-,26+,27+,28+/m0/s1.
What are the key properties of 1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one?
1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one has a molecular weight of 412.66 g/mol, XLogP of 7.61, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-5-hydroxy-3-phenylcyclopentyl]decan-3-one is sourced from PubChem (CID 141424710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).