(1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol

C27H34O — CID 155539274

IUPAC(1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
SMILESCCCCCCC1=C(c2ccccc2)[C@]2(Cc3ccccc3)CC[C@@H](O)[C@@H]2C1
InChIInChI=1S/C27H34O/c1-2-3-4-9-16-23-19-24-25(28)17-18-27(24,20-21-12-7-5-8-13-21)26(23)22-14-10-6-11-15-22/h5-8,10-15,24-25,28H,2-4,9,16-20H2,1H3/t24-,25+,27-/m0/s1
InChIKeyXWRWYXWWPIDXJT-WEWMWRJBSA-N
MW374.57 g/mol
LogP6.81
Rot. Bonds8

About (1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol

(1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol (PubChem CID 155539274) has the molecular formula C27H34O and a molecular weight of 374.57 g/mol. Its IUPAC name is (1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol.

Molecular Properties

Compound Name(1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
PubChem CID155539274
Molecular FormulaC27H34O
Molecular Weight374.57 g/mol
Exact Mass374.26
IUPAC Name(1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
SMILESCCCCCCC1=C(c2ccccc2)[C@]2(Cc3ccccc3)CC[C@@H](O)[C@@H]2C1
InChIInChI=1S/C27H34O/c1-2-3-4-9-16-23-19-24-25(28)17-18-27(24,20-21-12-7-5-8-13-21)26(23)22-14-10-6-11-15-22/h5-8,10-15,24-25,28H,2-4,9,16-20H2,1H3/t24-,25+,27-/m0/s1
InChIKeyXWRWYXWWPIDXJT-WEWMWRJBSA-N
XLogP6.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The IUPAC name of (1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol (CID 155539274) is (1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol.
What is the SMILES notation for (1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The canonical SMILES for (1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol is CCCCCCC1=C(c2ccccc2)[C@]2(Cc3ccccc3)CC[C@@H](O)[C@@H]2C1.
What is the InChIKey of (1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The InChIKey is XWRWYXWWPIDXJT-WEWMWRJBSA-N. The full InChI is InChI=1S/C27H34O/c1-2-3-4-9-16-23-19-24-25(28)17-18-27(24,20-21-12-7-5-8-13-21)26(23)22-14-10-6-11-15-22/h5-8,10-15,24-25,28H,2-4,9,16-20H2,1H3/t24-,25+,27-/m0/s1.
What are the key properties of (1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
(1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol has a molecular weight of 374.57 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol is sourced from PubChem (CID 155539274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).