1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate

C19H28O3 — CID 174994058

IUPAC1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate
SMILESCC(C)[C@@H]1CC[C@@](C)(C(C)OC(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C19H28O3/c1-13(2)16-10-11-19(4,12-17(16)20)14(3)22-18(21)15-8-6-5-7-9-15/h5-9,13-14,16-17,20H,10-12H2,1-4H3/t14?,16-,17+,19+/m0/s1
InChIKeyHDHZWTGAALTNGN-TVFOMDLUSA-N
MW304.43 g/mol
LogP4.06
Rot. Bonds4

About 1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate

1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate (PubChem CID 174994058) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate.

Molecular Properties

Compound Name1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate
PubChem CID174994058
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate
SMILESCC(C)[C@@H]1CC[C@@](C)(C(C)OC(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C19H28O3/c1-13(2)16-10-11-19(4,12-17(16)20)14(3)22-18(21)15-8-6-5-7-9-15/h5-9,13-14,16-17,20H,10-12H2,1-4H3/t14?,16-,17+,19+/m0/s1
InChIKeyHDHZWTGAALTNGN-TVFOMDLUSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate
CID 174728339
[(1'S,2S,2'R,5'S,6'R,7'R)-2'-methyl-5'-propan-2-ylspiro[oxirane-2,8'-tricyclo[5.3.0.02,6]decane]-1'-yl] benzoate
CID 10315219
[(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate
CID 10516612
[(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate
CID 10499256
(1S,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carboxamide
CID 57494678
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 174702395
(2-methyl-1-phenylcyclobutyl) benzoate
CID 57296364
(1-methylcyclopropyl) benzoate
CID 14416714
1-phenylethyl benzoate
CID 174857426

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate?
The IUPAC name of 1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate (CID 174994058) is 1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate.
What is the SMILES notation for 1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate?
The canonical SMILES for 1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate is CC(C)[C@@H]1CC[C@@](C)(C(C)OC(=O)c2ccccc2)C[C@H]1O.
What is the InChIKey of 1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate?
The InChIKey is HDHZWTGAALTNGN-TVFOMDLUSA-N. The full InChI is InChI=1S/C19H28O3/c1-13(2)16-10-11-19(4,12-17(16)20)14(3)22-18(21)15-8-6-5-7-9-15/h5-9,13-14,16-17,20H,10-12H2,1-4H3/t14?,16-,17+,19+/m0/s1.
What are the key properties of 1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate?
1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate has a molecular weight of 304.43 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate is sourced from PubChem (CID 174994058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).