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

C14H17NO8 — CID 14605136

IUPAC2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)
InChIKeyPYQSUTLVBSTCSK-UHFFFAOYSA-N
MW327.29 g/mol
LogP-1.84
Rot. Bonds3

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

2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one (PubChem CID 14605136) has the molecular formula C14H17NO8 and a molecular weight of 327.29 g/mol. Its IUPAC name is 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
PubChem CID14605136
Molecular FormulaC14H17NO8
Molecular Weight327.29 g/mol
Exact Mass327.10
IUPAC Name2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)
InChIKeyPYQSUTLVBSTCSK-UHFFFAOYSA-N
XLogP-1.84
TPSA137.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 5-1.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-Hydroxy-1,4-benzoxazin-3-one
CID 322636
2,4-Dihydroxy-1,4-Benzoxazin-3-One
CID 28495
2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
CID 152213
DIMBOA-Glc
CID 4480305
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
DHBOA-Glc
CID 592555
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 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one (CID 14605136) is 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2OC1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one?
The InChIKey is PYQSUTLVBSTCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20).
What are the key properties of 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one?
2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one has a molecular weight of 327.29 g/mol, XLogP of -1.84, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 14605136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).