(2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one

C24H32O3 — CID 134590906

IUPAC(2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
SMILESO=C1CCC/C=C\C[C@H]2[C@@H](C1)C[C@@H](O)[C@@H]2/C=C/[C@@H](O)CCc1ccccc1
InChIInChI=1S/C24H32O3/c25-20(13-12-18-8-4-3-5-9-18)14-15-23-22-11-7-2-1-6-10-21(26)16-19(22)17-24(23)27/h2-5,7-9,14-15,19-20,22-25,27H,1,6,10-13,16-17H2/b7-2-,15-14+/t19-,20-,22-,23+,24+/m0/s1
InChIKeyFMDJSGIVEANWDM-BZKCICEOSA-N
MW368.52 g/mol
LogP4.24
Rot. Bonds5

About (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one

(2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one (PubChem CID 134590906) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one.

Molecular Properties

Compound Name(2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
PubChem CID134590906
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name(2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
SMILESO=C1CCC/C=C\C[C@H]2[C@@H](C1)C[C@@H](O)[C@@H]2/C=C/[C@@H](O)CCc1ccccc1
InChIInChI=1S/C24H32O3/c25-20(13-12-18-8-4-3-5-9-18)14-15-23-22-11-7-2-1-6-10-21(26)16-19(22)17-24(23)27/h2-5,7-9,14-15,19-20,22-25,27H,1,6,10-13,16-17H2/b7-2-,15-14+/t19-,20-,22-,23+,24+/m0/s1
InChIKeyFMDJSGIVEANWDM-BZKCICEOSA-N
XLogP4.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one with MolForge

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Related Compounds

(2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
CID 123330690
5-hydroxy-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 145386555
(2R,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 67179149
(2S,3aR,4R,5R)-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 59099650
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828418
trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one
CID 90305551
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]acetic acid
CID 148846294
(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
(6Z,8aR,9R,10R,11aS)-10-methyl-9-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-one;oxan-2-ol
CID 159063058
(E)-1-cyclopentyl-5-phenylpent-1-en-3-ol
CID 10263265
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 45381998
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 67356623

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one?
The IUPAC name of (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one (CID 134590906) is (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one.
What is the SMILES notation for (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one?
The canonical SMILES for (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one is O=C1CCC/C=C\C[C@H]2[C@@H](C1)C[C@@H](O)[C@@H]2/C=C/[C@@H](O)CCc1ccccc1.
What is the InChIKey of (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one?
The InChIKey is FMDJSGIVEANWDM-BZKCICEOSA-N. The full InChI is InChI=1S/C24H32O3/c25-20(13-12-18-8-4-3-5-9-18)14-15-23-22-11-7-2-1-6-10-21(26)16-19(22)17-24(23)27/h2-5,7-9,14-15,19-20,22-25,27H,1,6,10-13,16-17H2/b7-2-,15-14+/t19-,20-,22-,23+,24+/m0/s1.
What are the key properties of (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one?
(2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one has a molecular weight of 368.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one is sourced from PubChem (CID 134590906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).