(4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C24H33FO2 — CID 20808114

IUPAC(4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCC1CCC(C2CC[C@@H]3[C@@H](CCC[C@@H]3C(=O)Oc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C24H33FO2/c1-16-5-7-17(8-6-16)18-9-14-22-19(15-18)3-2-4-23(22)24(26)27-21-12-10-20(25)11-13-21/h10-13,16-19,22-23H,2-9,14-15H2,1H3/t16?,17?,18?,19-,22+,23-/m0/s1
InChIKeyUZDDTPVGBJVGKI-JHLDHFHPSA-N
MW372.52 g/mol
LogP6.39
Rot. Bonds3

About (4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 20808114) has the molecular formula C24H33FO2 and a molecular weight of 372.52 g/mol. Its IUPAC name is (4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID20808114
Molecular FormulaC24H33FO2
Molecular Weight372.52 g/mol
Exact Mass372.25
IUPAC Name(4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCC1CCC(C2CC[C@@H]3[C@@H](CCC[C@@H]3C(=O)Oc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C24H33FO2/c1-16-5-7-17(8-6-16)18-9-14-22-19(15-18)3-2-4-23(22)24(26)27-21-12-10-20(25)11-13-21/h10-13,16-19,22-23H,2-9,14-15H2,1H3/t16?,17?,18?,19-,22+,23-/m0/s1
InChIKeyUZDDTPVGBJVGKI-JHLDHFHPSA-N
XLogP6.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

(4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869173
(4-fluorophenyl) 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 22383206
[4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866482
(4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868819
[4-(difluoromethoxy)-2,3-difluorophenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866178
(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869137
[4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868576
(4-methoxyphenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866130
(3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868362
(4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869990
(4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139870256
(3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869232

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of (4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 20808114) is (4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is CC1CCC(C2CC[C@@H]3[C@@H](CCC[C@@H]3C(=O)Oc3ccc(F)cc3)C2)CC1.
What is the InChIKey of (4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is UZDDTPVGBJVGKI-JHLDHFHPSA-N. The full InChI is InChI=1S/C24H33FO2/c1-16-5-7-17(8-6-16)18-9-14-22-19(15-18)3-2-4-23(22)24(26)27-21-12-10-20(25)11-13-21/h10-13,16-19,22-23H,2-9,14-15H2,1H3/t16?,17?,18?,19-,22+,23-/m0/s1.
What are the key properties of (4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
(4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 372.52 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 20808114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).