(5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid

C21H32O5 — CID 6444137

IUPAC(5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C(=O)/C(=C\CCCC(=O)O)C[C@H]2C[C@H]1O
InChIInChI=1S/C21H32O5/c1-2-3-4-8-16(22)10-11-17-18(23)13-15-12-14(21(26)20(15)17)7-5-6-9-19(24)25/h7,10-11,15-18,20,22-23H,2-6,8-9,12-13H2,1H3,(H,24,25)/b11-10+,14-7-/t15-,16-,17-,18+,20-/m0/s1
InChIKeyQHGZTURVOFUWQH-VVUGLOJASA-N
MW364.48 g/mol
LogP3.25
Rot. Bonds10

About (5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid

(5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid (PubChem CID 6444137) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name(5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid
PubChem CID6444137
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C(=O)/C(=C\CCCC(=O)O)C[C@H]2C[C@H]1O
InChIInChI=1S/C21H32O5/c1-2-3-4-8-16(22)10-11-17-18(23)13-15-12-14(21(26)20(15)17)7-5-6-9-19(24)25/h7,10-11,15-18,20,22-23H,2-6,8-9,12-13H2,1H3,(H,24,25)/b11-10+,14-7-/t15-,16-,17-,18+,20-/m0/s1
InChIKeyQHGZTURVOFUWQH-VVUGLOJASA-N
XLogP3.25
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid?
The IUPAC name of (5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid (CID 6444137) is (5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid.
What is the SMILES notation for (5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid?
The canonical SMILES for (5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C(=O)/C(=C\CCCC(=O)O)C[C@H]2C[C@H]1O.
What is the InChIKey of (5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid?
The InChIKey is QHGZTURVOFUWQH-VVUGLOJASA-N. The full InChI is InChI=1S/C21H32O5/c1-2-3-4-8-16(22)10-11-17-18(23)13-15-12-14(21(26)20(15)17)7-5-6-9-19(24)25/h7,10-11,15-18,20,22-23H,2-6,8-9,12-13H2,1H3,(H,24,25)/b11-10+,14-7-/t15-,16-,17-,18+,20-/m0/s1.
What are the key properties of (5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid?
(5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid has a molecular weight of 364.48 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 6444137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).