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

C15H19NO9 — CID 77195052

IUPAC7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc2c(c1)OC(OC1OC(CO)C(O)C(O)C1O)C(=O)N2
InChIInChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21)
InChIKeyPMBZSEOAOIYRMW-UHFFFAOYSA-N
MW357.32 g/mol
LogP-1.83
Rot. Bonds4

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

7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one (PubChem CID 77195052) has the molecular formula C15H19NO9 and a molecular weight of 357.32 g/mol. Its IUPAC name is 7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
PubChem CID77195052
Molecular FormulaC15H19NO9
Molecular Weight357.32 g/mol
Exact Mass357.11
IUPAC Name7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc2c(c1)OC(OC1OC(CO)C(O)C(O)C1O)C(=O)N2
InChIInChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21)
InChIKeyPMBZSEOAOIYRMW-UHFFFAOYSA-N
XLogP-1.83
TPSA146.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 5-1.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
DHBOA-Glc
CID 592555
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-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one (CID 77195052) is 7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one is COc1ccc2c(c1)OC(OC1OC(CO)C(O)C(O)C1O)C(=O)N2.
What is the InChIKey of 7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one?
The InChIKey is PMBZSEOAOIYRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21).
What are the key properties of 7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one?
7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one has a molecular weight of 357.32 g/mol, XLogP of -1.83, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 77195052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).