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

C24H30O4 — CID 57112974

IUPAC2-[[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CC1=C[C@H]2C[C@@H](O)[C@@H](C=C[C@@H](O)C3CCCC3)[C@H]2C1
InChIInChI=1S/C24H30O4/c25-22(16-5-1-2-6-16)10-9-20-21-13-15(12-18(21)14-23(20)26)11-17-7-3-4-8-19(17)24(27)28/h3-4,7-10,12,16,18,20-23,25-26H,1-2,5-6,11,13-14H2,(H,27,28)/t18-,20-,21-,22+,23+/m0/s1
InChIKeyLNDMHDQOZVFQQH-YRFMLNNJSA-N
MW382.50 g/mol
LogP3.98
Rot. Bonds6

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

2-[[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid (PubChem CID 57112974) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-[[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid
PubChem CID57112974
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name2-[[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CC1=C[C@H]2C[C@@H](O)[C@@H](C=C[C@@H](O)C3CCCC3)[C@H]2C1
InChIInChI=1S/C24H30O4/c25-22(16-5-1-2-6-16)10-9-20-21-13-15(12-18(21)14-23(20)26)11-17-7-3-4-8-19(17)24(27)28/h3-4,7-10,12,16,18,20-23,25-26H,1-2,5-6,11,13-14H2,(H,27,28)/t18-,20-,21-,22+,23+/m0/s1
InChIKeyLNDMHDQOZVFQQH-YRFMLNNJSA-N
XLogP3.98
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
(2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 70409447
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
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
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
5-[(3aS,5R,6R,6aS)-6-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 90711141
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
5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one
CID 21038444
2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
CID 21038079
2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
CID 91534451
2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid
CID 22862289

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid (CID 57112974) is 2-[[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid is O=C(O)c1ccccc1CC1=C[C@H]2C[C@@H](O)[C@@H](C=C[C@@H](O)C3CCCC3)[C@H]2C1.
What is the InChIKey of 2-[[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid?
The InChIKey is LNDMHDQOZVFQQH-YRFMLNNJSA-N. The full InChI is InChI=1S/C24H30O4/c25-22(16-5-1-2-6-16)10-9-20-21-13-15(12-18(21)14-23(20)26)11-17-7-3-4-8-19(17)24(27)28/h3-4,7-10,12,16,18,20-23,25-26H,1-2,5-6,11,13-14H2,(H,27,28)/t18-,20-,21-,22+,23+/m0/s1.
What are the key properties of 2-[[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid?
2-[[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid has a molecular weight of 382.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzoic acid is sourced from PubChem (CID 57112974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).