(2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol

C21H26O8S2 — CID 54132219

IUPAC(2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol
SMILESCO[C@H]1CC[C@@](O)(S(=O)(=O)c2cccc(C)c2)[C@@H](C(O)S(=O)(=O)c2cccc(C)c2)O1
InChIInChI=1S/C21H26O8S2/c1-14-6-4-8-16(12-14)30(24,25)20(22)19-21(23,11-10-18(28-3)29-19)31(26,27)17-9-5-7-15(2)13-17/h4-9,12-13,18-20,22-23H,10-11H2,1-3H3/t18-,19-,20?,21-/m1/s1
InChIKeyNVDXZSWVCDRCIY-WLSJHPEUSA-N
MW470.57 g/mol
LogP1.71
Rot. Bonds6

About (2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol

(2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol (PubChem CID 54132219) has the molecular formula C21H26O8S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol.

Molecular Properties

Compound Name(2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol
PubChem CID54132219
Molecular FormulaC21H26O8S2
Molecular Weight470.57 g/mol
Exact Mass470.11
IUPAC Name(2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol
SMILESCO[C@H]1CC[C@@](O)(S(=O)(=O)c2cccc(C)c2)[C@@H](C(O)S(=O)(=O)c2cccc(C)c2)O1
InChIInChI=1S/C21H26O8S2/c1-14-6-4-8-16(12-14)30(24,25)20(22)19-21(23,11-10-18(28-3)29-19)31(26,27)17-9-5-7-15(2)13-17/h4-9,12-13,18-20,22-23H,10-11H2,1-3H3/t18-,19-,20?,21-/m1/s1
InChIKeyNVDXZSWVCDRCIY-WLSJHPEUSA-N
XLogP1.71
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol 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,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol?
The IUPAC name of (2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol (CID 54132219) is (2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol.
What is the SMILES notation for (2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol?
The canonical SMILES for (2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol is CO[C@H]1CC[C@@](O)(S(=O)(=O)c2cccc(C)c2)[C@@H](C(O)S(=O)(=O)c2cccc(C)c2)O1.
What is the InChIKey of (2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol?
The InChIKey is NVDXZSWVCDRCIY-WLSJHPEUSA-N. The full InChI is InChI=1S/C21H26O8S2/c1-14-6-4-8-16(12-14)30(24,25)20(22)19-21(23,11-10-18(28-3)29-19)31(26,27)17-9-5-7-15(2)13-17/h4-9,12-13,18-20,22-23H,10-11H2,1-3H3/t18-,19-,20?,21-/m1/s1.
What are the key properties of (2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol?
(2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol has a molecular weight of 470.57 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol is sourced from PubChem (CID 54132219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).