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

C28H33FO — CID 155564002

IUPAC(1R,3aR,6aR)-3a-[1-(2-fluorophenyl)ethenyl]-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
SMILESC=C(c1ccccc1F)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C28H33FO/c1-3-4-5-7-14-22-19-24-26(30)17-18-28(24,27(22)21-12-8-6-9-13-21)20(2)23-15-10-11-16-25(23)29/h6,8-13,15-16,24,26,30H,2-5,7,14,17-19H2,1H3/t24-,26+,28-/m0/s1
InChIKeyATVZSCKUYRFCTH-YIOBJHAYSA-N
MW404.57 g/mol
LogP7.42
Rot. Bonds8

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

(1R,3aR,6aR)-3a-[1-(2-fluorophenyl)ethenyl]-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol (PubChem CID 155564002) has the molecular formula C28H33FO and a molecular weight of 404.57 g/mol. Its IUPAC name is (1R,3aR,6aR)-3a-[1-(2-fluorophenyl)ethenyl]-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol.

Molecular Properties

Compound Name(1R,3aR,6aR)-3a-[1-(2-fluorophenyl)ethenyl]-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
PubChem CID155564002
Molecular FormulaC28H33FO
Molecular Weight404.57 g/mol
Exact Mass404.25
IUPAC Name(1R,3aR,6aR)-3a-[1-(2-fluorophenyl)ethenyl]-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
SMILESC=C(c1ccccc1F)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C28H33FO/c1-3-4-5-7-14-22-19-24-26(30)17-18-28(24,27(22)21-12-8-6-9-13-21)20(2)23-15-10-11-16-25(23)29/h6,8-13,15-16,24,26,30H,2-5,7,14,17-19H2,1H3/t24-,26+,28-/m0/s1
InChIKeyATVZSCKUYRFCTH-YIOBJHAYSA-N
XLogP7.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 57.42
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)-3a-[1-(2-fluorophenyl)ethenyl]-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The IUPAC name of (1R,3aR,6aR)-3a-[1-(2-fluorophenyl)ethenyl]-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol (CID 155564002) is (1R,3aR,6aR)-3a-[1-(2-fluorophenyl)ethenyl]-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol.
What is the SMILES notation for (1R,3aR,6aR)-3a-[1-(2-fluorophenyl)ethenyl]-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The canonical SMILES for (1R,3aR,6aR)-3a-[1-(2-fluorophenyl)ethenyl]-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol is C=C(c1ccccc1F)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1.
What is the InChIKey of (1R,3aR,6aR)-3a-[1-(2-fluorophenyl)ethenyl]-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The InChIKey is ATVZSCKUYRFCTH-YIOBJHAYSA-N. The full InChI is InChI=1S/C28H33FO/c1-3-4-5-7-14-22-19-24-26(30)17-18-28(24,27(22)21-12-8-6-9-13-21)20(2)23-15-10-11-16-25(23)29/h6,8-13,15-16,24,26,30H,2-5,7,14,17-19H2,1H3/t24-,26+,28-/m0/s1.
What are the key properties of (1R,3aR,6aR)-3a-[1-(2-fluorophenyl)ethenyl]-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
(1R,3aR,6aR)-3a-[1-(2-fluorophenyl)ethenyl]-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol has a molecular weight of 404.57 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aR)-3a-[1-(2-fluorophenyl)ethenyl]-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol is sourced from PubChem (CID 155564002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).