[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate

C24H34O3S — CID 6552774

IUPAC[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCC1=C(C)C[C@](C(=O)O[C@H]2C[C@H](C)CC[C@H]2C(C)C)(c2ccccc2)S(=O)C1
InChIInChI=1S/C24H34O3S/c1-16(2)21-12-11-17(3)13-22(21)27-23(25)24(20-9-7-6-8-10-20)14-18(4)19(5)15-28(24)26/h6-10,16-17,21-22H,11-15H2,1-5H3/t17-,21+,22+,24-,28?/m1/s1
InChIKeyFLFUPAMWVHIQBX-CCCYMRGNSA-N
MW402.60 g/mol
LogP5.37
Rot. Bonds4

About [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate

[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 6552774) has the molecular formula C24H34O3S and a molecular weight of 402.60 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID6552774
Molecular FormulaC24H34O3S
Molecular Weight402.60 g/mol
Exact Mass402.22
IUPAC Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCC1=C(C)C[C@](C(=O)O[C@H]2C[C@H](C)CC[C@H]2C(C)C)(c2ccccc2)S(=O)C1
InChIInChI=1S/C24H34O3S/c1-16(2)21-12-11-17(3)13-22(21)27-23(25)24(20-9-7-6-8-10-20)14-18(4)19(5)15-28(24)26/h6-10,16-17,21-22H,11-15H2,1-5H3/t17-,21+,22+,24-,28?/m1/s1
InChIKeyFLFUPAMWVHIQBX-CCCYMRGNSA-N
XLogP5.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate with MolForge

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Related Compounds

(-)-Menthyl phenylacetate
CID 9993505
Thiospasmin
CID 71525
(5-Methyl-2-propan-2-ylcyclohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 68122021
2-Isopropyl-5-methylcyclohexyl phenylacetate
CID 102567
2-Phenyl-propionic acid 2-isopropyl-5-methyl-cyclohexyl ester
CID 3398613
Ethyl 2-(allylthio)-2-(2-tolyl)pent-4-enoate
CID 126961897
Ethyl cyclohexylsulfonyl(4-trifluoromethyl-phenyl)acetate
CID 129748734
[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] (1R,3S,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 134925437
[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 134925438
Hexasoniumiodid
CID 129669828
Hexasonium
CID 71526
[(1R,2S,5R)-5-methyl-2-[2-(4-methylphenyl)propan-2-yl]cyclohexyl] (1R,3S,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 10883520

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate (CID 6552774) is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate is CC1=C(C)C[C@](C(=O)O[C@H]2C[C@H](C)CC[C@H]2C(C)C)(c2ccccc2)S(=O)C1.
What is the InChIKey of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is FLFUPAMWVHIQBX-CCCYMRGNSA-N. The full InChI is InChI=1S/C24H34O3S/c1-16(2)21-12-11-17(3)13-22(21)27-23(25)24(20-9-7-6-8-10-20)14-18(4)19(5)15-28(24)26/h6-10,16-17,21-22H,11-15H2,1-5H3/t17-,21+,22+,24-,28?/m1/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate?
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 402.60 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (6R)-3,4-dimethyl-1-oxo-6-phenyl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 6552774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).