(3aR,7aR)-2-hexyl-3-phenyl-3a-(1-phenylethenyl)-1,4,5,6,7,7a-hexahydroindene

C29H36 — CID 54580360

IUPAC(3aR,7aR)-2-hexyl-3-phenyl-3a-(1-phenylethenyl)-1,4,5,6,7,7a-hexahydroindene
SMILESC=C(c1ccccc1)[C@@]12CCCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C29H36/c1-3-4-5-8-19-26-22-27-20-13-14-21-29(27,23(2)24-15-9-6-10-16-24)28(26)25-17-11-7-12-18-25/h6-7,9-12,15-18,27H,2-5,8,13-14,19-22H2,1H3/t27-,29+/m1/s1
InChIKeyVCHOLINCACDFIH-PXJZQJOASA-N
MW384.61 g/mol
LogP8.70
Rot. Bonds8

About (3aR,7aR)-2-hexyl-3-phenyl-3a-(1-phenylethenyl)-1,4,5,6,7,7a-hexahydroindene

(3aR,7aR)-2-hexyl-3-phenyl-3a-(1-phenylethenyl)-1,4,5,6,7,7a-hexahydroindene (PubChem CID 54580360) has the molecular formula C29H36 and a molecular weight of 384.61 g/mol. Its IUPAC name is (3aR,7aR)-2-hexyl-3-phenyl-3a-(1-phenylethenyl)-1,4,5,6,7,7a-hexahydroindene.

Molecular Properties

Compound Name(3aR,7aR)-2-hexyl-3-phenyl-3a-(1-phenylethenyl)-1,4,5,6,7,7a-hexahydroindene
PubChem CID54580360
Molecular FormulaC29H36
Molecular Weight384.61 g/mol
Exact Mass384.28
IUPAC Name(3aR,7aR)-2-hexyl-3-phenyl-3a-(1-phenylethenyl)-1,4,5,6,7,7a-hexahydroindene
SMILESC=C(c1ccccc1)[C@@]12CCCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C29H36/c1-3-4-5-8-19-26-22-27-20-13-14-21-29(27,23(2)24-15-9-6-10-16-24)28(26)25-17-11-7-12-18-25/h6-7,9-12,15-18,27H,2-5,8,13-14,19-22H2,1H3/t27-,29+/m1/s1
InChIKeyVCHOLINCACDFIH-PXJZQJOASA-N
XLogP8.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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,7aR)-2-hexyl-3-phenyl-3a-(1-phenylethenyl)-1,4,5,6,7,7a-hexahydroindene?
The IUPAC name of (3aR,7aR)-2-hexyl-3-phenyl-3a-(1-phenylethenyl)-1,4,5,6,7,7a-hexahydroindene (CID 54580360) is (3aR,7aR)-2-hexyl-3-phenyl-3a-(1-phenylethenyl)-1,4,5,6,7,7a-hexahydroindene.
What is the SMILES notation for (3aR,7aR)-2-hexyl-3-phenyl-3a-(1-phenylethenyl)-1,4,5,6,7,7a-hexahydroindene?
The canonical SMILES for (3aR,7aR)-2-hexyl-3-phenyl-3a-(1-phenylethenyl)-1,4,5,6,7,7a-hexahydroindene is C=C(c1ccccc1)[C@@]12CCCC[C@@H]1CC(CCCCCC)=C2c1ccccc1.
What is the InChIKey of (3aR,7aR)-2-hexyl-3-phenyl-3a-(1-phenylethenyl)-1,4,5,6,7,7a-hexahydroindene?
The InChIKey is VCHOLINCACDFIH-PXJZQJOASA-N. The full InChI is InChI=1S/C29H36/c1-3-4-5-8-19-26-22-27-20-13-14-21-29(27,23(2)24-15-9-6-10-16-24)28(26)25-17-11-7-12-18-25/h6-7,9-12,15-18,27H,2-5,8,13-14,19-22H2,1H3/t27-,29+/m1/s1.
What are the key properties of (3aR,7aR)-2-hexyl-3-phenyl-3a-(1-phenylethenyl)-1,4,5,6,7,7a-hexahydroindene?
(3aR,7aR)-2-hexyl-3-phenyl-3a-(1-phenylethenyl)-1,4,5,6,7,7a-hexahydroindene has a molecular weight of 384.61 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-hexyl-3-phenyl-3a-(1-phenylethenyl)-1,4,5,6,7,7a-hexahydroindene is sourced from PubChem (CID 54580360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).