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

C22H36O4 — CID 6439368

IUPAC5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C22H36O4/c1-3-4-11-22(2,26)12-7-9-18-19-14-16(8-5-6-10-21(24)25)13-17(19)15-20(18)23/h7,9,13,17-20,23,26H,3-6,8,10-12,14-15H2,1-2H3,(H,24,25)/b9-7+/t17-,18+,19-,20+,22-/m0/s1
InChIKeyWJDXRLOGFZXXNY-OFYJTPHNSA-N
MW364.53 g/mol
LogP4.46
Rot. Bonds11

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

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (PubChem CID 6439368) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
PubChem CID6439368
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C22H36O4/c1-3-4-11-22(2,26)12-7-9-18-19-14-16(8-5-6-10-21(24)25)13-17(19)15-20(18)23/h7,9,13,17-20,23,26H,3-6,8,10-12,14-15H2,1-2H3,(H,24,25)/b9-7+/t17-,18+,19-,20+,22-/m0/s1
InChIKeyWJDXRLOGFZXXNY-OFYJTPHNSA-N
XLogP4.46
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (CID 6439368) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-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-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is CCCC[C@](C)(O)C/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,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The InChIKey is WJDXRLOGFZXXNY-OFYJTPHNSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-4-11-22(2,26)12-7-9-18-19-14-16(8-5-6-10-21(24)25)13-17(19)15-20(18)23/h7,9,13,17-20,23,26H,3-6,8,10-12,14-15H2,1-2H3,(H,24,25)/b9-7+/t17-,18+,19-,20+,22-/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid has a molecular weight of 364.53 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is sourced from PubChem (CID 6439368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).