(2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine

C17H18O4S — CID 135009862

IUPAC(2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine
SMILESCOc1ccc([C@@H]2CSc3c(OC)cc(OC)cc3O2)cc1
InChIInChI=1S/C17H18O4S/c1-18-12-6-4-11(5-7-12)16-10-22-17-14(20-3)8-13(19-2)9-15(17)21-16/h4-9,16H,10H2,1-3H3/t16-/m0/s1
InChIKeyRQRNDWRTQWTJEK-INIZCTEOSA-N
MW318.39 g/mol
LogP3.94
Rot. Bonds4

About (2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine

(2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine (PubChem CID 135009862) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is (2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine.

Molecular Properties

Compound Name(2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine
PubChem CID135009862
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name(2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine
SMILESCOc1ccc([C@@H]2CSc3c(OC)cc(OC)cc3O2)cc1
InChIInChI=1S/C17H18O4S/c1-18-12-6-4-11(5-7-12)16-10-22-17-14(20-3)8-13(19-2)9-15(17)21-16/h4-9,16H,10H2,1-3H3/t16-/m0/s1
InChIKeyRQRNDWRTQWTJEK-INIZCTEOSA-N
XLogP3.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine?
The IUPAC name of (2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine (CID 135009862) is (2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine.
What is the SMILES notation for (2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine?
The canonical SMILES for (2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine is COc1ccc([C@@H]2CSc3c(OC)cc(OC)cc3O2)cc1.
What is the InChIKey of (2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine?
The InChIKey is RQRNDWRTQWTJEK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18O4S/c1-18-12-6-4-11(5-7-12)16-10-22-17-14(20-3)8-13(19-2)9-15(17)21-16/h4-9,16H,10H2,1-3H3/t16-/m0/s1.
What are the key properties of (2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine?
(2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine has a molecular weight of 318.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 135009862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).