2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid

C25H34O4 — CID 57237629

IUPAC2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid
SMILESCCCCC[C@H](O)C=C[C@H]1[C@H]2CC(CCc3ccccc3C(=O)O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H34O4/c1-2-3-4-8-20(26)12-13-22-23-15-17(14-19(23)16-24(22)27)10-11-18-7-5-6-9-21(18)25(28)29/h5-7,9,12-14,19-20,22-24,26-27H,2-4,8,10-11,15-16H2,1H3,(H,28,29)/t19-,20-,22-,23-,24+/m0/s1
InChIKeyLJGMCHWVEXITFD-HRKPPWRHSA-N
MW398.54 g/mol
LogP4.76
Rot. Bonds10

About 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid

2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid (PubChem CID 57237629) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid
PubChem CID57237629
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid
SMILESCCCCC[C@H](O)C=C[C@H]1[C@H]2CC(CCc3ccccc3C(=O)O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H34O4/c1-2-3-4-8-20(26)12-13-22-23-15-17(14-19(23)16-24(22)27)10-11-18-7-5-6-9-21(18)25(28)29/h5-7,9,12-14,19-20,22-24,26-27H,2-4,8,10-11,15-16H2,1H3,(H,28,29)/t19-,20-,22-,23-,24+/m0/s1
InChIKeyLJGMCHWVEXITFD-HRKPPWRHSA-N
XLogP4.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid with MolForge

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Related Compounds

2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid
CID 57169798
2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid
CID 22862287
2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid
CID 57045532
5-[(5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 91502606
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759066
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(Z,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 70409446
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 91366837
2-[2-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid
CID 57226147
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 5282235
(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-(4-pyrrolidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90899704
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-(4-pyrrolidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038374
2-[5-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl]benzoic acid
CID 57089135

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid (CID 57237629) is 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid is CCCCC[C@H](O)C=C[C@H]1[C@H]2CC(CCc3ccccc3C(=O)O)=C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid?
The InChIKey is LJGMCHWVEXITFD-HRKPPWRHSA-N. The full InChI is InChI=1S/C25H34O4/c1-2-3-4-8-20(26)12-13-22-23-15-17(14-19(23)16-24(22)27)10-11-18-7-5-6-9-21(18)25(28)29/h5-7,9,12-14,19-20,22-24,26-27H,2-4,8,10-11,15-16H2,1H3,(H,28,29)/t19-,20-,22-,23-,24+/m0/s1.
What are the key properties of 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid?
2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid has a molecular weight of 398.54 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 57237629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).