[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate

C18H26O4 — CID 69438928

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C18H26O4/c1-12(2)16-9-4-13(3)10-17(16)21-11-22-18(20)14-5-7-15(19)8-6-14/h5-8,12-13,16-17,19H,4,9-11H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyYXDINQPDHRSJCL-XOKHGSTOSA-N
MW306.40 g/mol
LogP3.98
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate (PubChem CID 69438928) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate
PubChem CID69438928
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C18H26O4/c1-12(2)16-9-4-13(3)10-17(16)21-11-22-18(20)14-5-7-15(19)8-6-14/h5-8,12-13,16-17,19H,4,9-11H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyYXDINQPDHRSJCL-XOKHGSTOSA-N
XLogP3.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate with MolForge

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate
CID 58937638
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate
CID 51695389
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate
CID 174351886
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate
CID 25402370
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
CID 101433355
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate (CID 69438928) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCOC(=O)c1ccc(O)cc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate?
The InChIKey is YXDINQPDHRSJCL-XOKHGSTOSA-N. The full InChI is InChI=1S/C18H26O4/c1-12(2)16-9-4-13(3)10-17(16)21-11-22-18(20)14-5-7-15(19)8-6-14/h5-8,12-13,16-17,19H,4,9-11H2,1-3H3/t13-,16+,17-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate has a molecular weight of 306.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 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]oxymethyl 4-hydroxybenzoate is sourced from PubChem (CID 69438928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).