5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C23H38O4 — CID 54291362

IUPAC5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCCCC(CC)C[C@@H](O)C=C[C@@H]1[C@H]2CC(=CCCCC(=O)O)C[C@@H]2C[C@H]1O
InChIInChI=1S/C23H38O4/c1-3-7-16(4-2)13-19(24)10-11-20-21-14-17(8-5-6-9-23(26)27)12-18(21)15-22(20)25/h8,10-11,16,18-22,24-25H,3-7,9,12-15H2,1-2H3,(H,26,27)/t16?,18-,19+,20-,21+,22-/m1/s1
InChIKeyRXSVODUAMNPTFG-BVQZAASBSA-N
MW378.55 g/mol
LogP4.71
Rot. Bonds11

About 5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 54291362) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
PubChem CID54291362
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCCCC(CC)C[C@@H](O)C=C[C@@H]1[C@H]2CC(=CCCCC(=O)O)C[C@@H]2C[C@H]1O
InChIInChI=1S/C23H38O4/c1-3-7-16(4-2)13-19(24)10-11-20-21-14-17(8-5-6-9-23(26)27)12-18(21)15-22(20)25/h8,10-11,16,18-22,24-25H,3-7,9,12-15H2,1-2H3,(H,26,27)/t16?,18-,19+,20-,21+,22-/m1/s1
InChIKeyRXSVODUAMNPTFG-BVQZAASBSA-N
XLogP4.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.71
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'}

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Related Compounds

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
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 70586309
(5E)-5-[(3aS,4R,5R,6aR)-4-[(E,3R)-5-cyclohexyl-3-hydroxyhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828412
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828418
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828405
(5E)-5-[(3aS,4R,5S,6aR)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 95065604
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 178183952
methyl 5-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,5R)-3-hydroxy-5,9-dimethyldeca-1,8-dienyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 54097477
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 56612419
5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-butylpentanamide
CID 90932677
[(1S)-1-phenylethyl] (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70805787

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The IUPAC name of 5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 54291362) is 5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.
What is the SMILES notation for 5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The canonical SMILES for 5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is CCCC(CC)C[C@@H](O)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,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The InChIKey is RXSVODUAMNPTFG-BVQZAASBSA-N. The full InChI is InChI=1S/C23H38O4/c1-3-7-16(4-2)13-19(24)10-11-20-21-14-17(8-5-6-9-23(26)27)12-18(21)15-22(20)25/h8,10-11,16,18-22,24-25H,3-7,9,12-15H2,1-2H3,(H,26,27)/t16?,18-,19+,20-,21+,22-/m1/s1.
What are the key properties of 5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 378.55 g/mol, XLogP of 4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 54291362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).