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

C14H17NO9 — CID 592555

IUPAC7-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccc(O)cc2OC1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C14H17NO9/c16-4-8-9(18)10(19)11(20)13(23-8)24-14-12(21)15-6-2-1-5(17)3-7(6)22-14/h1-3,8-11,13-14,16-20H,4H2,(H,15,21)
InChIKeyVUFDXOACUHDTLI-UHFFFAOYSA-N
MW343.29 g/mol
LogP-2.13
Rot. Bonds3

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

7-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one (PubChem CID 592555) has the molecular formula C14H17NO9 and a molecular weight of 343.29 g/mol. Its IUPAC name is 7-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
PubChem CID592555
Molecular FormulaC14H17NO9
Molecular Weight343.29 g/mol
Exact Mass343.09
IUPAC Name7-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccc(O)cc2OC1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C14H17NO9/c16-4-8-9(18)10(19)11(20)13(23-8)24-14-12(21)15-6-2-1-5(17)3-7(6)22-14/h1-3,8-11,13-14,16-20H,4H2,(H,15,21)
InChIKeyVUFDXOACUHDTLI-UHFFFAOYSA-N
XLogP-2.13
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.29
LogP ≤ 5-2.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one
CID 2358
2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
CID 152213
DIMBOA-Glc
CID 4480305
Blepharin
CID 14605136
4,7-Dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one
CID 25201130
DIBOA-Glc
CID 58114415
2-(2,4-Dihydroxy-1,4(2H)-benzoxazin-3(4H)-one)-beta-D-glucopyranoside
CID 5316752
2-O-Glucosyl-2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one
CID 11132470
(2R)-DIMBOA glucoside
CID 441563
HMBOA-Glc
CID 77195052
2,4-Dihydroxy-7-(Methyloxy)-2h-1,4-Benzoxazin-3(4h)-One
CID 445228
NCGC00385508-01_C15H19NO9_2H-1,4-Benzoxazin-3(4H)-one, 2-(beta-D-glucopyranosyloxy)-7-methoxy-, (2R)-
CID 11035692

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one (CID 592555) is 7-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one is O=C1Nc2ccc(O)cc2OC1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 7-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one?
The InChIKey is VUFDXOACUHDTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO9/c16-4-8-9(18)10(19)11(20)13(23-8)24-14-12(21)15-6-2-1-5(17)3-7(6)22-14/h1-3,8-11,13-14,16-20H,4H2,(H,15,21).
What are the key properties of 7-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one?
7-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one has a molecular weight of 343.29 g/mol, XLogP of -2.13, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 592555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).