methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate

C16H20O3S — CID 134832311

IUPACmethyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](C)C=C[C@H]1CSc1ccccc1
InChIInChI=1S/C16H20O3S/c1-12-8-9-13(16(18,10-12)15(17)19-2)11-20-14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3/t12-,13-,16+/m0/s1
InChIKeyQWYSUKANVRTHNT-HEHGZKQESA-N
MW292.40 g/mol
LogP2.89
Rot. Bonds4

About methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate

methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 134832311) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate
PubChem CID134832311
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Namemethyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](C)C=C[C@H]1CSc1ccccc1
InChIInChI=1S/C16H20O3S/c1-12-8-9-13(16(18,10-12)15(17)19-2)11-20-14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3/t12-,13-,16+/m0/s1
InChIKeyQWYSUKANVRTHNT-HEHGZKQESA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (3-cyclohexen-1-ylmethoxy)(phenylthio)acetate
CID 374573
(3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one
CID 11572857
(2S,3R)-2-hydroxy-2-methyl-3-phenylsulfanylpentanoic acid
CID 12175045
ethyl (2S,3R)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 102092210
methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134832451
ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 134918360
methyl (1S,2S)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 134980319
methyl (1S,2R)-2-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 134980320
methyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate
CID 164681736
methyl 3-(6-(((2-fluorophenyl)thio)methyl)-3-hydroxy-4-oxo-4H-pyran-2-yl)-4-methylpentanoate
CID 71707379
methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate
CID 97265941
methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-4-methylpentanoate
CID 97265942

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate (CID 134832311) is methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate is COC(=O)[C@@]1(O)C[C@@H](C)C=C[C@H]1CSc1ccccc1.
What is the InChIKey of methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is QWYSUKANVRTHNT-HEHGZKQESA-N. The full InChI is InChI=1S/C16H20O3S/c1-12-8-9-13(16(18,10-12)15(17)19-2)11-20-14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3/t12-,13-,16+/m0/s1.
What are the key properties of methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate?
methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134832311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).