4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one

C16H21NO11 — CID 66840946

IUPAC4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one
SMILESCOc1ccc2c(c1OC)OC(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O
InChIInChI=1S/C16H21NO11/c1-24-7-4-3-6-12(13(7)25-2)27-16(14(22)17(6)23)28-15-11(21)10(20)9(19)8(5-18)26-15/h3-4,8-11,15-16,18-21,23H,5H2,1-2H3/t8-,9-,10+,11-,15?,16?/m1/s1
InChIKeyCFUFRWCJGZYVHK-CPPVSRJFSA-N
MW403.34 g/mol
LogP-2.04
Rot. Bonds5

About 4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one

4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one (PubChem CID 66840946) has the molecular formula C16H21NO11 and a molecular weight of 403.34 g/mol. Its IUPAC name is 4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one
PubChem CID66840946
Molecular FormulaC16H21NO11
Molecular Weight403.34 g/mol
Exact Mass403.11
IUPAC Name4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one
SMILESCOc1ccc2c(c1OC)OC(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O
InChIInChI=1S/C16H21NO11/c1-24-7-4-3-6-12(13(7)25-2)27-16(14(22)17(6)23)28-15-11(21)10(20)9(19)8(5-18)26-15/h3-4,8-11,15-16,18-21,23H,5H2,1-2H3/t8-,9-,10+,11-,15?,16?/m1/s1
InChIKeyCFUFRWCJGZYVHK-CPPVSRJFSA-N
XLogP-2.04
TPSA167.61 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.34
LogP ≤ 5-2.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(2S)-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 10085697
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 90657483
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
1,2,6-trimethoxy-8-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
CID 171356992
(2R,3R)-2,5,8-trihydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162861221
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 6452133
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate
CID 51722829

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one?
The IUPAC name of 4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one (CID 66840946) is 4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one?
The canonical SMILES for 4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one is COc1ccc2c(c1OC)OC(OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O.
What is the InChIKey of 4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one?
The InChIKey is CFUFRWCJGZYVHK-CPPVSRJFSA-N. The full InChI is InChI=1S/C16H21NO11/c1-24-7-4-3-6-12(13(7)25-2)27-16(14(22)17(6)23)28-15-11(21)10(20)9(19)8(5-18)26-15/h3-4,8-11,15-16,18-21,23H,5H2,1-2H3/t8-,9-,10+,11-,15?,16?/m1/s1.
What are the key properties of 4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one?
4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one has a molecular weight of 403.34 g/mol, XLogP of -2.04, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7,8-dimethoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one is sourced from PubChem (CID 66840946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).