(1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol

C29H36O — CID 155522503

IUPAC(1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
SMILESC=C(c1ccccc1C)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C29H36O/c1-4-5-6-8-16-24-20-26-27(30)18-19-29(26,28(24)23-14-9-7-10-15-23)22(3)25-17-12-11-13-21(25)2/h7,9-15,17,26-27,30H,3-6,8,16,18-20H2,1-2H3/t26-,27+,29-/m0/s1
InChIKeyHKZNZBVXJRGZCF-GKRYNVPLSA-N
MW400.61 g/mol
LogP7.59
Rot. Bonds8

About (1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol

(1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol (PubChem CID 155522503) has the molecular formula C29H36O and a molecular weight of 400.61 g/mol. Its IUPAC name is (1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol.

Molecular Properties

Compound Name(1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
PubChem CID155522503
Molecular FormulaC29H36O
Molecular Weight400.61 g/mol
Exact Mass400.28
IUPAC Name(1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
SMILESC=C(c1ccccc1C)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C29H36O/c1-4-5-6-8-16-24-20-26-27(30)18-19-29(26,28(24)23-14-9-7-10-15-23)22(3)25-17-12-11-13-21(25)2/h7,9-15,17,26-27,30H,3-6,8,16,18-20H2,1-2H3/t26-,27+,29-/m0/s1
InChIKeyHKZNZBVXJRGZCF-GKRYNVPLSA-N
XLogP7.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 57.59
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,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The IUPAC name of (1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol (CID 155522503) is (1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol.
What is the SMILES notation for (1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The canonical SMILES for (1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol is C=C(c1ccccc1C)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1.
What is the InChIKey of (1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The InChIKey is HKZNZBVXJRGZCF-GKRYNVPLSA-N. The full InChI is InChI=1S/C29H36O/c1-4-5-6-8-16-24-20-26-27(30)18-19-29(26,28(24)23-14-9-7-10-15-23)22(3)25-17-12-11-13-21(25)2/h7,9-15,17,26-27,30H,3-6,8,16,18-20H2,1-2H3/t26-,27+,29-/m0/s1.
What are the key properties of (1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
(1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol has a molecular weight of 400.61 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol is sourced from PubChem (CID 155522503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).