methyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate

C17H22O5S — CID 11121307

IUPACmethyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CCC([S@@](=O)[C@H](CO)c2ccccc2)=C[C@H]1OC
InChIInChI=1S/C17H22O5S/c1-21-15-10-13(8-9-14(15)17(19)22-2)23(20)16(11-18)12-6-4-3-5-7-12/h3-7,10,14-16,18H,8-9,11H2,1-2H3/t14-,15+,16+,23+/m0/s1
InChIKeyZXEBYAMLAHXEIZ-QJMSVETLSA-N
MW338.42 g/mol
LogP1.95
Rot. Bonds6

About methyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate

methyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate (PubChem CID 11121307) has the molecular formula C17H22O5S and a molecular weight of 338.42 g/mol. Its IUPAC name is methyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate
PubChem CID11121307
Molecular FormulaC17H22O5S
Molecular Weight338.42 g/mol
Exact Mass338.12
IUPAC Namemethyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CCC([S@@](=O)[C@H](CO)c2ccccc2)=C[C@H]1OC
InChIInChI=1S/C17H22O5S/c1-21-15-10-13(8-9-14(15)17(19)22-2)23(20)16(11-18)12-6-4-3-5-7-12/h3-7,10,14-16,18H,8-9,11H2,1-2H3/t14-,15+,16+,23+/m0/s1
InChIKeyZXEBYAMLAHXEIZ-QJMSVETLSA-N
XLogP1.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

methyl (2R,3S)-2-(benzylcarbamoyl)-1-[(1R)-2-hydroxy-1-phenylethyl]-6-oxopiperidine-3-carboxylate
CID 71567821
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 18735611
methyl (2R,3S)-2-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 142502174
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl 1-benzhydryl-4-butylpiperidine-3-carboxylate
CID 23381501
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
(2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate
CID 11717354
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
cis-methyl (1R,2S)-2-[[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]amino]cyclopentane-1-carboxylate
CID 124743453
diethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate
CID 10667479
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate (CID 11121307) is methyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CCC([S@@](=O)[C@H](CO)c2ccccc2)=C[C@H]1OC.
What is the InChIKey of methyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate?
The InChIKey is ZXEBYAMLAHXEIZ-QJMSVETLSA-N. The full InChI is InChI=1S/C17H22O5S/c1-21-15-10-13(8-9-14(15)17(19)22-2)23(20)16(11-18)12-6-4-3-5-7-12/h3-7,10,14-16,18H,8-9,11H2,1-2H3/t14-,15+,16+,23+/m0/s1.
What are the key properties of methyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate?
methyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate has a molecular weight of 338.42 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S)-4-[(S)-[(1S)-2-hydroxy-1-phenylethyl]sulfinyl]-2-methoxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11121307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).