[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate

C33H48O4 — CID 10696993

IUPAC[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C\C(=O)O[C@H]3CCCC[C@@H]3C(C)(C)c3ccccc3)C[C@H]2C[C@H]1O
InChIInChI=1S/C33H48O4/c1-4-5-7-14-26(34)17-18-27-28-20-23(19-24(28)22-30(27)35)21-32(36)37-31-16-11-10-15-29(31)33(2,3)25-12-8-6-9-13-25/h6,8-9,12-13,17-18,21,24,26-31,34-35H,4-5,7,10-11,14-16,19-20,22H2,1-3H3/b18-17+,23-21-/t24-,26-,27+,28-,29-,30+,31-/m0/s1
InChIKeyOSLQFQUWZJACMK-FDOJYADFSA-N
MW508.74 g/mol
LogP6.90
Rot. Bonds10

About [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate

[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate (PubChem CID 10696993) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate.

Molecular Properties

Compound Name[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate
PubChem CID10696993
Molecular FormulaC33H48O4
Molecular Weight508.74 g/mol
Exact Mass508.36
IUPAC Name[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C\C(=O)O[C@H]3CCCC[C@@H]3C(C)(C)c3ccccc3)C[C@H]2C[C@H]1O
InChIInChI=1S/C33H48O4/c1-4-5-7-14-26(34)17-18-27-28-20-23(19-24(28)22-30(27)35)21-32(36)37-31-16-11-10-15-29(31)33(2,3)25-12-8-6-9-13-25/h6,8-9,12-13,17-18,21,24,26-31,34-35H,4-5,7,10-11,14-16,19-20,22H2,1-3H3/b18-17+,23-21-/t24-,26-,27+,28-,29-,30+,31-/m0/s1
InChIKeyOSLQFQUWZJACMK-FDOJYADFSA-N
XLogP6.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate with MolForge

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Related Compounds

5-[(3aS,4R)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 54496112
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 175047112
(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
(1R,2R,3aS,6aR)-1-[(3S)-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 57059927
3-[(Z)-[(3aR,4S,5S,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoic acid
CID 88693023
4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid
CID 88693011
1-[[(1R,2R,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-3-hydroxypropan-2-one
CID 123978161
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 70586309
(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
(2-phenylcyclohexyl) 2-[(3aS,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate
CID 57045340
(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one
CID 54068951
[(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 56618537

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate?
The IUPAC name of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate (CID 10696993) is [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate.
What is the SMILES notation for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate?
The canonical SMILES for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C\C(=O)O[C@H]3CCCC[C@@H]3C(C)(C)c3ccccc3)C[C@H]2C[C@H]1O.
What is the InChIKey of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate?
The InChIKey is OSLQFQUWZJACMK-FDOJYADFSA-N. The full InChI is InChI=1S/C33H48O4/c1-4-5-7-14-26(34)17-18-27-28-20-23(19-24(28)22-30(27)35)21-32(36)37-31-16-11-10-15-29(31)33(2,3)25-12-8-6-9-13-25/h6,8-9,12-13,17-18,21,24,26-31,34-35H,4-5,7,10-11,14-16,19-20,22H2,1-3H3/b18-17+,23-21-/t24-,26-,27+,28-,29-,30+,31-/m0/s1.
What are the key properties of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate?
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate has a molecular weight of 508.74 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2Z)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]acetate is sourced from PubChem (CID 10696993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).