[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate

C17H24O4 — CID 101433355

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C17H24O4/c1-10(2)15-5-4-11(3)6-16(15)21-17(20)12-7-13(18)9-14(19)8-12/h7-11,15-16,18-19H,4-6H2,1-3H3/t11-,15+,16-/m1/s1
InChIKeyXPPQUKCRGUMDIT-XFBWCDHKSA-N
MW292.38 g/mol
LogP3.72
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate (PubChem CID 101433355) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
PubChem CID101433355
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C17H24O4/c1-10(2)15-5-4-11(3)6-16(15)21-17(20)12-7-13(18)9-14(19)8-12/h7-11,15-16,18-19H,4-6H2,1-3H3/t11-,15+,16-/m1/s1
InChIKeyXPPQUKCRGUMDIT-XFBWCDHKSA-N
XLogP3.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
CID 102461215
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate
CID 11822802
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate
CID 11885671
(5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate
CID 66462192

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate (CID 101433355) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cc(O)cc(O)c1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate?
The InChIKey is XPPQUKCRGUMDIT-XFBWCDHKSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(2)15-5-4-11(3)6-16(15)21-17(20)12-7-13(18)9-14(19)8-12/h7-11,15-16,18-19H,4-6H2,1-3H3/t11-,15+,16-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate has a molecular weight of 292.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate is sourced from PubChem (CID 101433355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).