(3'S,4'R,5'R)-3',4,4',5'-tetrahydroxyspiro[1,4-benzothiazine-2,2'-oxane]-3-one

C12H13NO6S — CID 100969488

IUPAC(3'S,4'R,5'R)-3',4,4',5'-tetrahydroxyspiro[1,4-benzothiazine-2,2'-oxane]-3-one
SMILESO=C1N(O)c2ccccc2SC12OC[C@@H](O)[C@@H](O)C2O
InChIInChI=1S/C12H13NO6S/c14-7-5-19-12(10(16)9(7)15)11(17)13(18)6-3-1-2-4-8(6)20-12/h1-4,7,9-10,14-16,18H,5H2/t7-,9-,10?,12?/m1/s1
InChIKeyWKPACHSAZOURRJ-QDEBGFIHSA-N
MW299.30 g/mol
LogP-0.68
Rot. Bonds

About (3'S,4'R,5'R)-3',4,4',5'-tetrahydroxyspiro[1,4-benzothiazine-2,2'-oxane]-3-one

(3'S,4'R,5'R)-3',4,4',5'-tetrahydroxyspiro[1,4-benzothiazine-2,2'-oxane]-3-one (PubChem CID 100969488) has the molecular formula C12H13NO6S and a molecular weight of 299.30 g/mol. Its IUPAC name is (3'S,4'R,5'R)-3',4,4',5'-tetrahydroxyspiro[1,4-benzothiazine-2,2'-oxane]-3-one.

Molecular Properties

Compound Name(3'S,4'R,5'R)-3',4,4',5'-tetrahydroxyspiro[1,4-benzothiazine-2,2'-oxane]-3-one
PubChem CID100969488
Molecular FormulaC12H13NO6S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name(3'S,4'R,5'R)-3',4,4',5'-tetrahydroxyspiro[1,4-benzothiazine-2,2'-oxane]-3-one
SMILESO=C1N(O)c2ccccc2SC12OC[C@@H](O)[C@@H](O)C2O
InChIInChI=1S/C12H13NO6S/c14-7-5-19-12(10(16)9(7)15)11(17)13(18)6-3-1-2-4-8(6)20-12/h1-4,7,9-10,14-16,18H,5H2/t7-,9-,10?,12?/m1/s1
InChIKeyWKPACHSAZOURRJ-QDEBGFIHSA-N
XLogP-0.68
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3'S,4'R,5'R)-3',4,4',5'-tetrahydroxyspiro[1,4-benzothiazine-2,2'-oxane]-3-one?
The IUPAC name of (3'S,4'R,5'R)-3',4,4',5'-tetrahydroxyspiro[1,4-benzothiazine-2,2'-oxane]-3-one (CID 100969488) is (3'S,4'R,5'R)-3',4,4',5'-tetrahydroxyspiro[1,4-benzothiazine-2,2'-oxane]-3-one.
What is the SMILES notation for (3'S,4'R,5'R)-3',4,4',5'-tetrahydroxyspiro[1,4-benzothiazine-2,2'-oxane]-3-one?
The canonical SMILES for (3'S,4'R,5'R)-3',4,4',5'-tetrahydroxyspiro[1,4-benzothiazine-2,2'-oxane]-3-one is O=C1N(O)c2ccccc2SC12OC[C@@H](O)[C@@H](O)C2O.
What is the InChIKey of (3'S,4'R,5'R)-3',4,4',5'-tetrahydroxyspiro[1,4-benzothiazine-2,2'-oxane]-3-one?
The InChIKey is WKPACHSAZOURRJ-QDEBGFIHSA-N. The full InChI is InChI=1S/C12H13NO6S/c14-7-5-19-12(10(16)9(7)15)11(17)13(18)6-3-1-2-4-8(6)20-12/h1-4,7,9-10,14-16,18H,5H2/t7-,9-,10?,12?/m1/s1.
What are the key properties of (3'S,4'R,5'R)-3',4,4',5'-tetrahydroxyspiro[1,4-benzothiazine-2,2'-oxane]-3-one?
(3'S,4'R,5'R)-3',4,4',5'-tetrahydroxyspiro[1,4-benzothiazine-2,2'-oxane]-3-one has a molecular weight of 299.30 g/mol, XLogP of -0.68, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4'R,5'R)-3',4,4',5'-tetrahydroxyspiro[1,4-benzothiazine-2,2'-oxane]-3-one is sourced from PubChem (CID 100969488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).