5-[(3aS,5R,6R,6aS)-5-(2,2-dimethylpropanoyloxy)-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

C26H42O5 — CID 118474357

IUPAC5-[(3aS,5R,6R,6aS)-5-(2,2-dimethylpropanoyloxy)-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C26H42O5/c1-5-6-7-11-20(27)13-14-21-22-16-18(10-8-9-12-24(28)29)15-19(22)17-23(21)31-25(30)26(2,3)4/h13-15,19-23,27H,5-12,16-17H2,1-4H3,(H,28,29)/b14-13+/t19-,20-,21+,22-,23+/m0/s1
InChIKeyDSQXIOLOOJNMBS-DWQYKQQASA-N
MW434.62 g/mol
LogP5.67
Rot. Bonds12

About 5-[(3aS,5R,6R,6aS)-5-(2,2-dimethylpropanoyloxy)-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

5-[(3aS,5R,6R,6aS)-5-(2,2-dimethylpropanoyloxy)-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (PubChem CID 118474357) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-(2,2-dimethylpropanoyloxy)-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-5-(2,2-dimethylpropanoyloxy)-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
PubChem CID118474357
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name5-[(3aS,5R,6R,6aS)-5-(2,2-dimethylpropanoyloxy)-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C26H42O5/c1-5-6-7-11-20(27)13-14-21-22-16-18(10-8-9-12-24(28)29)15-19(22)17-23(21)31-25(30)26(2,3)4/h13-15,19-23,27H,5-12,16-17H2,1-4H3,(H,28,29)/b14-13+/t19-,20-,21+,22-,23+/m0/s1
InChIKeyDSQXIOLOOJNMBS-DWQYKQQASA-N
XLogP5.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.67
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'}

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Related Compounds

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-[(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
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
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
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-[(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,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-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one
CID 90984981
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6R,6aS)-5-(2,2-dimethylpropanoyloxy)-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,5R,6R,6aS)-5-(2,2-dimethylpropanoyloxy)-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (CID 118474357) is 5-[(3aS,5R,6R,6aS)-5-(2,2-dimethylpropanoyloxy)-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-5-(2,2-dimethylpropanoyloxy)-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,5R,6R,6aS)-5-(2,2-dimethylpropanoyloxy)-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-5-(2,2-dimethylpropanoyloxy)-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The InChIKey is DSQXIOLOOJNMBS-DWQYKQQASA-N. The full InChI is InChI=1S/C26H42O5/c1-5-6-7-11-20(27)13-14-21-22-16-18(10-8-9-12-24(28)29)15-19(22)17-23(21)31-25(30)26(2,3)4/h13-15,19-23,27H,5-12,16-17H2,1-4H3,(H,28,29)/b14-13+/t19-,20-,21+,22-,23+/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-5-(2,2-dimethylpropanoyloxy)-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
5-[(3aS,5R,6R,6aS)-5-(2,2-dimethylpropanoyloxy)-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid has a molecular weight of 434.62 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6R,6aS)-5-(2,2-dimethylpropanoyloxy)-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is sourced from PubChem (CID 118474357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).