5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

C15H22O3 — CID 155515028

IUPAC5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESC=C[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C15H22O3/c1-2-12-13-8-10(5-3-4-6-15(17)18)7-11(13)9-14(12)16/h2,7,11-14,16H,1,3-6,8-9H2,(H,17,18)/t11-,12+,13-,14+/m0/s1
InChIKeyGRLGBATYOBFQSD-RFQIPJPRSA-N
MW250.34 g/mol
LogP2.76
Rot. Bonds6

About 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (PubChem CID 155515028) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
PubChem CID155515028
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESC=C[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C15H22O3/c1-2-12-13-8-10(5-3-4-6-15(17)18)7-11(13)9-14(12)16/h2,7,11-14,16H,1,3-6,8-9H2,(H,17,18)/t11-,12+,13-,14+/m0/s1
InChIKeyGRLGBATYOBFQSD-RFQIPJPRSA-N
XLogP2.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 67769663
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,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
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-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 67859657
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 5311245
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759065
5-[5-hydroxy-6-(3-hydroxy-5-methylnon-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 73081444
5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 57081995
5-[(3aR,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 101206311
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-3-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038686
7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid
CID 67769977

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (CID 155515028) is 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is C=C[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The InChIKey is GRLGBATYOBFQSD-RFQIPJPRSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-12-13-8-10(5-3-4-6-15(17)18)7-11(13)9-14(12)16/h2,7,11-14,16H,1,3-6,8-9H2,(H,17,18)/t11-,12+,13-,14+/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is sourced from PubChem (CID 155515028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).