(2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol

C12H15NO4S — CID 152760961

IUPAC(2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol
SMILESOC[C@H]1O[C@H]2Nc3ccccc3S[C@H]2[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15NO4S/c14-5-7-9(15)10(16)11-12(17-7)13-6-3-1-2-4-8(6)18-11/h1-4,7,9-16H,5H2/t7-,9+,10+,11+,12-/m1/s1
InChIKeyLAMZCTGXVVJUPV-GQCVWLSPSA-N
MW269.32 g/mol
LogP0.01
Rot. Bonds1

About (2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol

(2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol (PubChem CID 152760961) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol
PubChem CID152760961
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol
SMILESOC[C@H]1O[C@H]2Nc3ccccc3S[C@H]2[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15NO4S/c14-5-7-9(15)10(16)11-12(17-7)13-6-3-1-2-4-8(6)18-11/h1-4,7,9-16H,5H2/t7-,9+,10+,11+,12-/m1/s1
InChIKeyLAMZCTGXVVJUPV-GQCVWLSPSA-N
XLogP0.01
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol with MolForge

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Related Compounds

benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
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CID 68554455
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenothiazin-10-yloxyoxane-3,4,5-triol
CID 100991641
(3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137247211
2-(2,3-dihydro-1,3-benzothiazol-2-yldisulfanyl)-2,3-dihydro-1,3-benzothiazole;ethane
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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol?
The IUPAC name of (2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol (CID 152760961) is (2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol.
What is the SMILES notation for (2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol?
The canonical SMILES for (2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol is OC[C@H]1O[C@H]2Nc3ccccc3S[C@H]2[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol?
The InChIKey is LAMZCTGXVVJUPV-GQCVWLSPSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-5-7-9(15)10(16)11-12(17-7)13-6-3-1-2-4-8(6)18-11/h1-4,7,9-16H,5H2/t7-,9+,10+,11+,12-/m1/s1.
What are the key properties of (2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol?
(2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol has a molecular weight of 269.32 g/mol, XLogP of 0.01, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,4aS,10aR)-2-(hydroxymethyl)-2,3,4,4a,10,10a-hexahydropyrano[3,2-b][1,4]benzothiazine-3,4-diol is sourced from PubChem (CID 152760961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).