(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

C24H32O4 — CID 22828405

IUPAC(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
SMILESCC(c1ccccc1)[C@@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H32O4/c1-16(18-8-3-2-4-9-18)22(25)12-11-20-21-14-17(7-5-6-10-24(27)28)13-19(21)15-23(20)26/h2-4,7-9,11-12,16,19-23,25-26H,5-6,10,13-15H2,1H3,(H,27,28)/b12-11+,17-7+/t16?,19-,20-,21+,22+,23-/m1/s1
InChIKeyUJSAHMPZEZOMFK-HHJBXNIRSA-N
MW384.52 g/mol
LogP4.30
Rot. Bonds8

About (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

(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 (PubChem CID 22828405) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22828405
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(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
SMILESCC(c1ccccc1)[C@@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H32O4/c1-16(18-8-3-2-4-9-18)22(25)12-11-20-21-14-17(7-5-6-10-24(27)28)13-19(21)15-23(20)26/h2-4,7-9,11-12,16,19-23,25-26H,5-6,10,13-15H2,1H3,(H,27,28)/b12-11+,17-7+/t16?,19-,20-,21+,22+,23-/m1/s1
InChIKeyUJSAHMPZEZOMFK-HHJBXNIRSA-N
XLogP4.30
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.30
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'}

Analyze (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 with MolForge

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Related Compounds

(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)-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
[(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
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
(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)-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,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
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
[(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70895948
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide
CID 91125764
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-benzylpentanamide
CID 91065332

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(c1ccccc1)[C@@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@@H]2C[C@H]1O.
What is the InChIKey of (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?
The InChIKey is UJSAHMPZEZOMFK-HHJBXNIRSA-N. The full InChI is InChI=1S/C24H32O4/c1-16(18-8-3-2-4-9-18)22(25)12-11-20-21-14-17(7-5-6-10-24(27)28)13-19(21)15-23(20)26/h2-4,7-9,11-12,16,19-23,25-26H,5-6,10,13-15H2,1H3,(H,27,28)/b12-11+,17-7+/t16?,19-,20-,21+,22+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.52 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22828405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).