(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

C17H23NO9S — CID 163068292

IUPAC(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
SMILESCC1(C)C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=O)C2=C1S[C@@H](O)C(=O)N2
InChIInChI=1S/C17H23NO9S/c1-17(2)6(3-7(20)9-13(17)28-15(25)14(24)18-9)5-26-16-12(23)11(22)10(21)8(4-19)27-16/h3,8,10-12,15-16,19,21-23,25H,4-5H2,1-2H3,(H,18,24)/t8-,10-,11+,12-,15-,16-/m1/s1
InChIKeyDHXNDDNJEXEDPM-HWFUTELASA-N
MW417.44 g/mol
LogP-2.27
Rot. Bonds4

About (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

(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 (PubChem CID 163068292) has the molecular formula C17H23NO9S and a molecular weight of 417.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163068292
Molecular FormulaC17H23NO9S
Molecular Weight417.44 g/mol
Exact Mass417.11
IUPAC Name(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
SMILESCC1(C)C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=O)C2=C1S[C@@H](O)C(=O)N2
InChIInChI=1S/C17H23NO9S/c1-17(2)6(3-7(20)9-13(17)28-15(25)14(24)18-9)5-26-16-12(23)11(22)10(21)8(4-19)27-16/h3,8,10-12,15-16,19,21-23,25H,4-5H2,1-2H3,(H,18,24)/t8-,10-,11+,12-,15-,16-/m1/s1
InChIKeyDHXNDDNJEXEDPM-HWFUTELASA-N
XLogP-2.27
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 5-2.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione
CID 25263061
(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
actinium;(2S,4S,5S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59059867
(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
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
(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
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(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
(2R,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121419897

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=O)C2=C1S[C@@H](O)C(=O)N2.
What is the InChIKey of (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?
The InChIKey is DHXNDDNJEXEDPM-HWFUTELASA-N. The full InChI is InChI=1S/C17H23NO9S/c1-17(2)6(3-7(20)9-13(17)28-15(25)14(24)18-9)5-26-16-12(23)11(22)10(21)8(4-19)27-16/h3,8,10-12,15-16,19,21-23,25H,4-5H2,1-2H3,(H,18,24)/t8-,10-,11+,12-,15-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.44 g/mol, XLogP of -2.27, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163068292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).