(2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol

C13H16ClNO4S — CID 86749908

IUPAC(2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol
SMILESCN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]21
InChIInChI=1S/C13H16ClNO4S/c1-15-7-4-6(14)2-3-9(7)20-12-11(18)10(17)8(5-16)19-13(12)15/h2-4,8,10-13,16-18H,5H2,1H3/t8-,10-,11+,12+,13-/m1/s1
InChIKeyCZRJPXKDDSMCOK-RFSPMECJSA-N
MW317.79 g/mol
LogP0.69
Rot. Bonds1

About (2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol

(2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol (PubChem CID 86749908) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is (2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol
PubChem CID86749908
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name(2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol
SMILESCN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]21
InChIInChI=1S/C13H16ClNO4S/c1-15-7-4-6(14)2-3-9(7)20-12-11(18)10(17)8(5-16)19-13(12)15/h2-4,8,10-13,16-18H,5H2,1H3/t8-,10-,11+,12+,13-/m1/s1
InChIKeyCZRJPXKDDSMCOK-RFSPMECJSA-N
XLogP0.69
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
The IUPAC name of (2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol (CID 86749908) is (2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol.
What is the SMILES notation for (2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
The canonical SMILES for (2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol is CN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]21.
What is the InChIKey of (2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
The InChIKey is CZRJPXKDDSMCOK-RFSPMECJSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-15-7-4-6(14)2-3-9(7)20-12-11(18)10(17)8(5-16)19-13(12)15/h2-4,8,10-13,16-18H,5H2,1H3/t8-,10-,11+,12+,13-/m1/s1.
What are the key properties of (2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
(2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol has a molecular weight of 317.79 g/mol, XLogP of 0.69, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,4aS,10aR)-8-chloro-2-(hydroxymethyl)-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol is sourced from PubChem (CID 86749908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).