(1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

C21H36O3 — CID 134906274

IUPAC(1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCCO)C[C@H]2C[C@H]1O
InChIInChI=1S/C21H36O3/c1-2-3-5-9-18(23)10-11-19-20-14-16(8-6-4-7-12-22)13-17(20)15-21(19)24/h8,10-11,17-24H,2-7,9,12-15H2,1H3/b11-10+,16-8+/t17-,18-,19+,20-,21+/m0/s1
InChIKeyKIQUTIYQKZZCSJ-GFRASHEKSA-N
MW336.52 g/mol
LogP3.98
Rot. Bonds10

About (1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

(1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol (PubChem CID 134906274) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol.

Molecular Properties

Compound Name(1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
PubChem CID134906274
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCCO)C[C@H]2C[C@H]1O
InChIInChI=1S/C21H36O3/c1-2-3-5-9-18(23)10-11-19-20-14-16(8-6-4-7-12-22)13-17(20)15-21(19)24/h8,10-11,17-24H,2-7,9,12-15H2,1H3/b11-10+,16-8+/t17-,18-,19+,20-,21+/m0/s1
InChIKeyKIQUTIYQKZZCSJ-GFRASHEKSA-N
XLogP3.98
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.98
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 (1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?
The IUPAC name of (1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol (CID 134906274) is (1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol.
What is the SMILES notation for (1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?
The canonical SMILES for (1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCCO)C[C@H]2C[C@H]1O.
What is the InChIKey of (1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?
The InChIKey is KIQUTIYQKZZCSJ-GFRASHEKSA-N. The full InChI is InChI=1S/C21H36O3/c1-2-3-5-9-18(23)10-11-19-20-14-16(8-6-4-7-12-22)13-17(20)15-21(19)24/h8,10-11,17-24H,2-7,9,12-15H2,1H3/b11-10+,16-8+/t17-,18-,19+,20-,21+/m0/s1.
What are the key properties of (1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?
(1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol has a molecular weight of 336.52 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS,5E,6aS)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-hydroxypentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol is sourced from PubChem (CID 134906274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).