5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C21H34O4 — CID 56616509

IUPAC5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCCCCCCCC(=O)[C@H]1[C@@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@@H]1O
InChIInChI=1S/C21H34O4/c1-2-3-4-5-6-10-18(22)21-17-13-15(9-7-8-11-20(24)25)12-16(17)14-19(21)23/h9,16-17,19,21,23H,2-8,10-14H2,1H3,(H,24,25)/t16-,17+,19-,21+/m0/s1
InChIKeyGZYNALMZFDZZEE-ZDWTUXFCSA-N
MW350.50 g/mol
LogP4.50
Rot. Bonds11

About 5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 56616509) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
PubChem CID56616509
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCCCCCCCC(=O)[C@H]1[C@@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@@H]1O
InChIInChI=1S/C21H34O4/c1-2-3-4-5-6-10-18(22)21-17-13-15(9-7-8-11-20(24)25)12-16(17)14-19(21)23/h9,16-17,19,21,23H,2-8,10-14H2,1H3,(H,24,25)/t16-,17+,19-,21+/m0/s1
InChIKeyGZYNALMZFDZZEE-ZDWTUXFCSA-N
XLogP4.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
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 5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid with MolForge

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Related Compounds

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(11alpha,13E)-11-Hydroxy-9,15-dioxoprost-13-en-1-oic acid
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Carbacyclin
CID 5311242
(3aS,5R,6R,6aS)-1,3a,4,5,6,6a-Hexahydro-5-hydroxy-6-((1E,3S)-3-hydroxy-1-octenyl)-2-pentalenepentanoic acid
CID 5311244
Carboprostacyclin
CID 6436393
Misoprostol acid
CID 6436406
(8beta,11alpha,13E,15S)-11,15-Dihydroxy-9-oxoprost-13-en-1-oic acid
CID 5283212
8-iso Prostaglandin E1
CID 214

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The IUPAC name of 5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 56616509) is 5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.
What is the SMILES notation for 5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The canonical SMILES for 5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is CCCCCCCC(=O)[C@H]1[C@@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@@H]1O.
What is the InChIKey of 5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The InChIKey is GZYNALMZFDZZEE-ZDWTUXFCSA-N. The full InChI is InChI=1S/C21H34O4/c1-2-3-4-5-6-10-18(22)21-17-13-15(9-7-8-11-20(24)25)12-16(17)14-19(21)23/h9,16-17,19,21,23H,2-8,10-14H2,1H3,(H,24,25)/t16-,17+,19-,21+/m0/s1.
What are the key properties of 5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 350.50 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 56616509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).