(5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C21H32O4 — CID 6436122

IUPAC(5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESO=C(O)CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCC3)[C@H]2C1
InChIInChI=1S/C21H32O4/c22-19(15-6-2-3-7-15)10-9-17-18-12-14(5-1-4-8-21(24)25)11-16(18)13-20(17)23/h5,9-10,15-20,22-23H,1-4,6-8,11-13H2,(H,24,25)/b10-9+,14-5+/t16-,17+,18-,19+,20+/m0/s1
InChIKeyDKLGLHQHLFISGJ-YLBFUXKPSA-N
MW348.48 g/mol
LogP3.68
Rot. Bonds7

About (5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

(5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 6436122) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name(5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
PubChem CID6436122
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESO=C(O)CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCC3)[C@H]2C1
InChIInChI=1S/C21H32O4/c22-19(15-6-2-3-7-15)10-9-17-18-12-14(5-1-4-8-21(24)25)11-16(18)13-20(17)23/h5,9-10,15-20,22-23H,1-4,6-8,11-13H2,(H,24,25)/b10-9+,14-5+/t16-,17+,18-,19+,20+/m0/s1
InChIKeyDKLGLHQHLFISGJ-YLBFUXKPSA-N
XLogP3.68
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.68
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,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The IUPAC name of (5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 6436122) is (5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.
What is the SMILES notation for (5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The canonical SMILES for (5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is O=C(O)CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCC3)[C@H]2C1.
What is the InChIKey of (5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The InChIKey is DKLGLHQHLFISGJ-YLBFUXKPSA-N. The full InChI is InChI=1S/C21H32O4/c22-19(15-6-2-3-7-15)10-9-17-18-12-14(5-1-4-8-21(24)25)11-16(18)13-20(17)23/h5,9-10,15-20,22-23H,1-4,6-8,11-13H2,(H,24,25)/b10-9+,14-5+/t16-,17+,18-,19+,20+/m0/s1.
What are the key properties of (5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
(5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 348.48 g/mol, XLogP of 3.68, 7 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,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 6436122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).