ethyl (1S,2R,5R)-2-methoxy-4-methyl-5-phenylsulfanylcyclohex-3-ene-1-carboxylate

C17H22O3S — CID 10804606

IUPACethyl (1S,2R,5R)-2-methoxy-4-methyl-5-phenylsulfanylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](Sc2ccccc2)C(C)=C[C@H]1OC
InChIInChI=1S/C17H22O3S/c1-4-20-17(18)14-11-16(12(2)10-15(14)19-3)21-13-8-6-5-7-9-13/h5-10,14-16H,4,11H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyLDZFYZGQUOJFMQ-ARFHVFGLSA-N
MW306.43 g/mol
LogP3.69
Rot. Bonds5

About ethyl (1S,2R,5R)-2-methoxy-4-methyl-5-phenylsulfanylcyclohex-3-ene-1-carboxylate

ethyl (1S,2R,5R)-2-methoxy-4-methyl-5-phenylsulfanylcyclohex-3-ene-1-carboxylate (PubChem CID 10804606) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is ethyl (1S,2R,5R)-2-methoxy-4-methyl-5-phenylsulfanylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5R)-2-methoxy-4-methyl-5-phenylsulfanylcyclohex-3-ene-1-carboxylate
PubChem CID10804606
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Nameethyl (1S,2R,5R)-2-methoxy-4-methyl-5-phenylsulfanylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](Sc2ccccc2)C(C)=C[C@H]1OC
InChIInChI=1S/C17H22O3S/c1-4-20-17(18)14-11-16(12(2)10-15(14)19-3)21-13-8-6-5-7-9-13/h5-10,14-16H,4,11H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyLDZFYZGQUOJFMQ-ARFHVFGLSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one
CID 102101244
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
tert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate
CID 11143183
Prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 25191173
(4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione
CID 57326845
1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone
CID 134865384
(5-Formyl-5-methyl-4-phenylsulfanylcyclohex-2-en-1-yl) acetate
CID 134865423
tert-butyl (E,2R,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate
CID 134918466
tert-butyl (2R,3R)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 134918831
(1S,2R,4R,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134936466

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5R)-2-methoxy-4-methyl-5-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2R,5R)-2-methoxy-4-methyl-5-phenylsulfanylcyclohex-3-ene-1-carboxylate (CID 10804606) is ethyl (1S,2R,5R)-2-methoxy-4-methyl-5-phenylsulfanylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5R)-2-methoxy-4-methyl-5-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,5R)-2-methoxy-4-methyl-5-phenylsulfanylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1C[C@@H](Sc2ccccc2)C(C)=C[C@H]1OC.
What is the InChIKey of ethyl (1S,2R,5R)-2-methoxy-4-methyl-5-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The InChIKey is LDZFYZGQUOJFMQ-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H22O3S/c1-4-20-17(18)14-11-16(12(2)10-15(14)19-3)21-13-8-6-5-7-9-13/h5-10,14-16H,4,11H2,1-3H3/t14-,15+,16+/m0/s1.
What are the key properties of ethyl (1S,2R,5R)-2-methoxy-4-methyl-5-phenylsulfanylcyclohex-3-ene-1-carboxylate?
ethyl (1S,2R,5R)-2-methoxy-4-methyl-5-phenylsulfanylcyclohex-3-ene-1-carboxylate has a molecular weight of 306.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,5R)-2-methoxy-4-methyl-5-phenylsulfanylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10804606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).