(3aR,6aS)-6a-cyclohexyloxy-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene

C26H38O — CID 52936934

IUPAC(3aR,6aS)-6a-cyclohexyloxy-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene
SMILESCCCCCCC1=C(c2ccccc2)[C@]2(OC3CCCCC3)CCC[C@@H]2C1
InChIInChI=1S/C26H38O/c1-2-3-4-7-15-22-20-23-16-12-19-26(23,27-24-17-10-6-11-18-24)25(22)21-13-8-5-9-14-21/h5,8-9,13-14,23-24H,2-4,6-7,10-12,15-20H2,1H3/t23-,26+/m1/s1
InChIKeyOJGKQCGEXWAXEK-BVAGGSTKSA-N
MW366.59 g/mol
LogP7.70
Rot. Bonds8

About (3aR,6aS)-6a-cyclohexyloxy-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene

(3aR,6aS)-6a-cyclohexyloxy-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene (PubChem CID 52936934) has the molecular formula C26H38O and a molecular weight of 366.59 g/mol. Its IUPAC name is (3aR,6aS)-6a-cyclohexyloxy-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name(3aR,6aS)-6a-cyclohexyloxy-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene
PubChem CID52936934
Molecular FormulaC26H38O
Molecular Weight366.59 g/mol
Exact Mass366.29
IUPAC Name(3aR,6aS)-6a-cyclohexyloxy-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene
SMILESCCCCCCC1=C(c2ccccc2)[C@]2(OC3CCCCC3)CCC[C@@H]2C1
InChIInChI=1S/C26H38O/c1-2-3-4-7-15-22-20-23-16-12-19-26(23,27-24-17-10-6-11-18-24)25(22)21-13-8-5-9-14-21/h5,8-9,13-14,23-24H,2-4,6-7,10-12,15-20H2,1H3/t23-,26+/m1/s1
InChIKeyOJGKQCGEXWAXEK-BVAGGSTKSA-N
XLogP7.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 57.70
H-Bond Donors ≤ 50
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 (3aR,6aS)-6a-cyclohexyloxy-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene?
The IUPAC name of (3aR,6aS)-6a-cyclohexyloxy-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene (CID 52936934) is (3aR,6aS)-6a-cyclohexyloxy-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene.
What is the SMILES notation for (3aR,6aS)-6a-cyclohexyloxy-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene?
The canonical SMILES for (3aR,6aS)-6a-cyclohexyloxy-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene is CCCCCCC1=C(c2ccccc2)[C@]2(OC3CCCCC3)CCC[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-6a-cyclohexyloxy-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene?
The InChIKey is OJGKQCGEXWAXEK-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H38O/c1-2-3-4-7-15-22-20-23-16-12-19-26(23,27-24-17-10-6-11-18-24)25(22)21-13-8-5-9-14-21/h5,8-9,13-14,23-24H,2-4,6-7,10-12,15-20H2,1H3/t23-,26+/m1/s1.
What are the key properties of (3aR,6aS)-6a-cyclohexyloxy-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene?
(3aR,6aS)-6a-cyclohexyloxy-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene has a molecular weight of 366.59 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-6a-cyclohexyloxy-5-hexyl-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalene is sourced from PubChem (CID 52936934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).