3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid

C16H26O3 — CID 90135301

IUPAC3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid
SMILESCCC/C=C/[C@@H]1[C@H]2CC(CCC(=O)O)C[C@H]2C[C@H]1O
InChIInChI=1S/C16H26O3/c1-2-3-4-5-13-14-9-11(6-7-16(18)19)8-12(14)10-15(13)17/h4-5,11-15,17H,2-3,6-10H2,1H3,(H,18,19)/b5-4+/t11?,12-,13+,14-,15+/m0/s1
InChIKeyGISPKGNZPLYSDK-UAJKJSJDSA-N
MW266.38 g/mol
LogP3.23
Rot. Bonds6

About 3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid

3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid (PubChem CID 90135301) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid
PubChem CID90135301
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid
SMILESCCC/C=C/[C@@H]1[C@H]2CC(CCC(=O)O)C[C@H]2C[C@H]1O
InChIInChI=1S/C16H26O3/c1-2-3-4-5-13-14-9-11(6-7-16(18)19)8-12(14)10-15(13)17/h4-5,11-15,17H,2-3,6-10H2,1H3,(H,18,19)/b5-4+/t11?,12-,13+,14-,15+/m0/s1
InChIKeyGISPKGNZPLYSDK-UAJKJSJDSA-N
XLogP3.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid
CID 70492554
2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 70516389
(1R,2R,3aS,6aS)-1-[(E)-2-(4-azidophenyl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-1-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-4-[(E)-dodec-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-2-(furan-2-yl)ethenyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-(methoxymethoxy)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid;(1R,2R,3aS,6aS)-1-[(E)-3-(methoxymethoxy)prop-1-enyl]-5-(5-methoxypentyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol;(1R,2R,3aS,6aS)-5-(5-methoxypentyl)-1-[(E)-2-(4-methylphenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 160656613
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate
CID 57212697
2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 57086371
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
2-[2-[(3aR,4S,5S,6aS)-4-(5-cyclopentyloxy-3-hydroxypent-1-enyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid
CID 70492648
5-[(3aS,4R,5R,6aR)-5-hydroxy-4-(3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(2,6-dimethyl-4-propylcyclohexyl)pentanoic acid
CID 54544112
(Z)-8-[(1R,2S,3R)-2-[(E)-hex-1-enyl]-3-hydroxycyclopentyl]oct-6-enoic acid
CID 143310807
2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxynon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 70444682

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid?
The IUPAC name of 3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid (CID 90135301) is 3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid.
What is the SMILES notation for 3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid?
The canonical SMILES for 3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid is CCC/C=C/[C@@H]1[C@H]2CC(CCC(=O)O)C[C@H]2C[C@H]1O.
What is the InChIKey of 3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid?
The InChIKey is GISPKGNZPLYSDK-UAJKJSJDSA-N. The full InChI is InChI=1S/C16H26O3/c1-2-3-4-5-13-14-9-11(6-7-16(18)19)8-12(14)10-15(13)17/h4-5,11-15,17H,2-3,6-10H2,1H3,(H,18,19)/b5-4+/t11?,12-,13+,14-,15+/m0/s1.
What are the key properties of 3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid?
3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid has a molecular weight of 266.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid is sourced from PubChem (CID 90135301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).