[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate

C27H30O3S — CID 10982947

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc2ccccc2c1S(=O)c1ccccc1
InChIInChI=1S/C27H30O3S/c1-18(2)22-15-13-19(3)17-25(22)30-27(28)24-16-14-20-9-7-8-12-23(20)26(24)31(29)21-10-5-4-6-11-21/h4-12,14,16,18-19,22,25H,13,15,17H2,1-3H3/t19-,22+,25-,31?/m1/s1
InChIKeyRXTQKZUAHMJFHS-GBDPZGAOSA-N
MW434.60 g/mol
LogP6.62
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate (PubChem CID 10982947) has the molecular formula C27H30O3S and a molecular weight of 434.60 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate
PubChem CID10982947
Molecular FormulaC27H30O3S
Molecular Weight434.60 g/mol
Exact Mass434.19
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc2ccccc2c1S(=O)c1ccccc1
InChIInChI=1S/C27H30O3S/c1-18(2)22-15-13-19(3)17-25(22)30-27(28)24-16-14-20-9-7-8-12-23(20)26(24)31(29)21-10-5-4-6-11-21/h4-12,14,16,18-19,22,25H,13,15,17H2,1-3H3/t19-,22+,25-,31?/m1/s1
InChIKeyRXTQKZUAHMJFHS-GBDPZGAOSA-N
XLogP6.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate with MolForge

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Related Compounds

bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate
CID 101345472
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633
methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate
CID 58719298
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(3-methylnaphthalen-2-yl)naphthalene-2-carboxylate
CID 59066733
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate
CID 46184796
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate
CID 10767216
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
CID 63840761

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate (CID 10982947) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc2ccccc2c1S(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate?
The InChIKey is RXTQKZUAHMJFHS-GBDPZGAOSA-N. The full InChI is InChI=1S/C27H30O3S/c1-18(2)22-15-13-19(3)17-25(22)30-27(28)24-16-14-20-9-7-8-12-23(20)26(24)31(29)21-10-5-4-6-11-21/h4-12,14,16,18-19,22,25H,13,15,17H2,1-3H3/t19-,22+,25-,31?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate has a molecular weight of 434.60 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate is sourced from PubChem (CID 10982947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).