(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol

C29H36O — CID 155557666

IUPAC(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
SMILESC=C(Cc1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C29H36O/c1-3-4-5-10-17-25-21-26-27(30)18-19-29(26,28(25)24-15-11-7-12-16-24)22(2)20-23-13-8-6-9-14-23/h6-9,11-16,26-27,30H,2-5,10,17-21H2,1H3/t26-,27+,29-/m0/s1
InChIKeyYYCBRMOICJLJDK-GKRYNVPLSA-N
MW400.61 g/mol
LogP7.37
Rot. Bonds9

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

(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol (PubChem CID 155557666) has the molecular formula C29H36O and a molecular weight of 400.61 g/mol. Its IUPAC name is (1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol.

Molecular Properties

Compound Name(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
PubChem CID155557666
Molecular FormulaC29H36O
Molecular Weight400.61 g/mol
Exact Mass400.28
IUPAC Name(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
SMILESC=C(Cc1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C29H36O/c1-3-4-5-10-17-25-21-26-27(30)18-19-29(26,28(25)24-15-11-7-12-16-24)22(2)20-23-13-8-6-9-14-23/h6-9,11-16,26-27,30H,2-5,10,17-21H2,1H3/t26-,27+,29-/m0/s1
InChIKeyYYCBRMOICJLJDK-GKRYNVPLSA-N
XLogP7.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The IUPAC name of (1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol (CID 155557666) is (1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol.
What is the SMILES notation for (1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The canonical SMILES for (1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol is C=C(Cc1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1.
What is the InChIKey of (1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The InChIKey is YYCBRMOICJLJDK-GKRYNVPLSA-N. The full InChI is InChI=1S/C29H36O/c1-3-4-5-10-17-25-21-26-27(30)18-19-29(26,28(25)24-15-11-7-12-16-24)22(2)20-23-13-8-6-9-14-23/h6-9,11-16,26-27,30H,2-5,10,17-21H2,1H3/t26-,27+,29-/m0/s1.
What are the key properties of (1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol has a molecular weight of 400.61 g/mol, XLogP of 7.37, 9 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-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol is sourced from PubChem (CID 155557666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).