dimethyl (1S,2R)-4-methoxy-5-phenylsulfanylcyclohex-4-ene-1,2-dicarboxylate

C17H20O5S — CID 134980657

IUPACdimethyl (1S,2R)-4-methoxy-5-phenylsulfanylcyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC(Sc2ccccc2)=C(OC)C[C@H]1C(=O)OC
InChIInChI=1S/C17H20O5S/c1-20-14-9-12(16(18)21-2)13(17(19)22-3)10-15(14)23-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyWRDNCEIRKAKMJE-OLZOCXBDSA-N
MW336.41 g/mol
LogP3.01
Rot. Bonds5

About dimethyl (1S,2R)-4-methoxy-5-phenylsulfanylcyclohex-4-ene-1,2-dicarboxylate

dimethyl (1S,2R)-4-methoxy-5-phenylsulfanylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 134980657) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is dimethyl (1S,2R)-4-methoxy-5-phenylsulfanylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R)-4-methoxy-5-phenylsulfanylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID134980657
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Namedimethyl (1S,2R)-4-methoxy-5-phenylsulfanylcyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC(Sc2ccccc2)=C(OC)C[C@H]1C(=O)OC
InChIInChI=1S/C17H20O5S/c1-20-14-9-12(16(18)21-2)13(17(19)22-3)10-15(14)23-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyWRDNCEIRKAKMJE-OLZOCXBDSA-N
XLogP3.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R)-4-methoxy-5-phenylsulfanylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2R)-4-methoxy-5-phenylsulfanylcyclohex-4-ene-1,2-dicarboxylate (CID 134980657) is dimethyl (1S,2R)-4-methoxy-5-phenylsulfanylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R)-4-methoxy-5-phenylsulfanylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R)-4-methoxy-5-phenylsulfanylcyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@H]1CC(Sc2ccccc2)=C(OC)C[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2R)-4-methoxy-5-phenylsulfanylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is WRDNCEIRKAKMJE-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H20O5S/c1-20-14-9-12(16(18)21-2)13(17(19)22-3)10-15(14)23-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of dimethyl (1S,2R)-4-methoxy-5-phenylsulfanylcyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1S,2R)-4-methoxy-5-phenylsulfanylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 336.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R)-4-methoxy-5-phenylsulfanylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 134980657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).