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

C22H28O3 — CID 155548581

IUPAC5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESO=C(O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C22H28O3/c23-21-15-18-13-17(9-4-5-12-22(24)25)14-20(18)19(21)11-6-10-16-7-2-1-3-8-16/h1-3,6-8,11,13,18-21,23H,4-5,9-10,12,14-15H2,(H,24,25)/b11-6+/t18-,19+,20-,21+/m0/s1
InChIKeyXAPTYMPUCODQOW-KKWRYVEUSA-N
MW340.46 g/mol
LogP4.37
Rot. Bonds8

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

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (PubChem CID 155548581) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-phenylprop-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)-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
PubChem CID155548581
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESO=C(O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C22H28O3/c23-21-15-18-13-17(9-4-5-12-22(24)25)14-20(18)19(21)11-6-10-16-7-2-1-3-8-16/h1-3,6-8,11,13,18-21,23H,4-5,9-10,12,14-15H2,(H,24,25)/b11-6+/t18-,19+,20-,21+/m0/s1
InChIKeyXAPTYMPUCODQOW-KKWRYVEUSA-N
XLogP4.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid with MolForge

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Related Compounds

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CID 233466
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7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenyl-pentyl)-cyclopentyl]-heptanoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-phenylprop-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)-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (CID 155548581) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-phenylprop-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)-3-phenylprop-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)-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is O=C(O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/Cc3ccccc3)[C@H]2C1.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The InChIKey is XAPTYMPUCODQOW-KKWRYVEUSA-N. The full InChI is InChI=1S/C22H28O3/c23-21-15-18-13-17(9-4-5-12-22(24)25)14-20(18)19(21)11-6-10-16-7-2-1-3-8-16/h1-3,6-8,11,13,18-21,23H,4-5,9-10,12,14-15H2,(H,24,25)/b11-6+/t18-,19+,20-,21+/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid has a molecular weight of 340.46 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is sourced from PubChem (CID 155548581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).