8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione

C17H23NO8S — CID 25263061

IUPAC8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione
SMILESCC1(C)C(COC2OC(CO)C(O)C(O)C2O)=CC(=O)C2=C1SCC(=O)N2
InChIInChI=1S/C17H23NO8S/c1-17(2)7(3-8(20)11-15(17)27-6-10(21)18-11)5-25-16-14(24)13(23)12(22)9(4-19)26-16/h3,9,12-14,16,19,22-24H,4-6H2,1-2H3,(H,18,21)
InChIKeyAKXSDYSKIVXIJA-UHFFFAOYSA-N
MW401.44 g/mol
LogP-1.59
Rot. Bonds4

About 8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione

8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione (PubChem CID 25263061) has the molecular formula C17H23NO8S and a molecular weight of 401.44 g/mol. Its IUPAC name is 8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione.

Molecular Properties

Compound Name8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione
PubChem CID25263061
Molecular FormulaC17H23NO8S
Molecular Weight401.44 g/mol
Exact Mass401.11
IUPAC Name8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione
SMILESCC1(C)C(COC2OC(CO)C(O)C(O)C2O)=CC(=O)C2=C1SCC(=O)N2
InChIInChI=1S/C17H23NO8S/c1-17(2)7(3-8(20)11-15(17)27-6-10(21)18-11)5-25-16-14(24)13(23)12(22)9(4-19)26-16/h3,9,12-14,16,19,22-24H,4-6H2,1-2H3,(H,18,21)
InChIKeyAKXSDYSKIVXIJA-UHFFFAOYSA-N
XLogP-1.59
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 5-1.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-hydroxy-8,8-dimethyl-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione
CID 163068292
(1S,5S,6R)-4,6-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]bicyclo[3.1.1]hept-3-en-2-one
CID 163033841
(1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione
CID 101450684
(3R,4S,5S,6R)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68982615
4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one
CID 162849600
6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
CID 91704271
(4R)-4-[(3R)-3-hydroxybut-1-enyl]-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
CID 163020011
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(2,4,6-trihydroxyphenyl)ethoxy]oxane-3,4,5-triol
CID 156548372
1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3-thiazol-5-yl]ethanone
CID 132602332
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione?
The IUPAC name of 8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione (CID 25263061) is 8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione.
What is the SMILES notation for 8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione?
The canonical SMILES for 8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione is CC1(C)C(COC2OC(CO)C(O)C(O)C2O)=CC(=O)C2=C1SCC(=O)N2.
What is the InChIKey of 8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione?
The InChIKey is AKXSDYSKIVXIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO8S/c1-17(2)7(3-8(20)11-15(17)27-6-10(21)18-11)5-25-16-14(24)13(23)12(22)9(4-19)26-16/h3,9,12-14,16,19,22-24H,4-6H2,1-2H3,(H,18,21).
What are the key properties of 8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione?
8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione has a molecular weight of 401.44 g/mol, XLogP of -1.59, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione is sourced from PubChem (CID 25263061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).