6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one

C13H15NO7 — CID 22297162

IUPAC6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one
SMILESO=C1OC2C(O)C(O)C(CO)OC2N1c1ccccc1O
InChIInChI=1S/C13H15NO7/c15-5-8-9(17)10(18)11-12(20-8)14(13(19)21-11)6-3-1-2-4-7(6)16/h1-4,8-12,15-18H,5H2
InChIKeyXBYMZYWXQBJAJG-UHFFFAOYSA-N
MW297.26 g/mol
LogP-0.84
Rot. Bonds2

About 6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one

6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one (PubChem CID 22297162) has the molecular formula C13H15NO7 and a molecular weight of 297.26 g/mol. Its IUPAC name is 6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one
PubChem CID22297162
Molecular FormulaC13H15NO7
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one
SMILESO=C1OC2C(O)C(O)C(CO)OC2N1c1ccccc1O
InChIInChI=1S/C13H15NO7/c15-5-8-9(17)10(18)11-12(20-8)14(13(19)21-11)6-3-1-2-4-7(6)16/h1-4,8-12,15-18H,5H2
InChIKeyXBYMZYWXQBJAJG-UHFFFAOYSA-N
XLogP-0.84
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3aR,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one
CID 11638444
benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 118064590
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
CID 14331213
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-phenylpyridin-2-one
CID 71463260
3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 14423919
(3E)-3-benzylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-2-one
CID 11372502
(2R,3S,4S,5S)-2-(2,3-dihydroindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134128988
(2S,3S,4S,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 162852263
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70641093
2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 88523924
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-(2-phenylethyl)pyridin-2-one
CID 77479102
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyridin-2-one
CID 54697114

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one?
The IUPAC name of 6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one (CID 22297162) is 6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one.
What is the SMILES notation for 6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one?
The canonical SMILES for 6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one is O=C1OC2C(O)C(O)C(CO)OC2N1c1ccccc1O.
What is the InChIKey of 6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one?
The InChIKey is XBYMZYWXQBJAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7/c15-5-8-9(17)10(18)11-12(20-8)14(13(19)21-11)6-3-1-2-4-7(6)16/h1-4,8-12,15-18H,5H2.
What are the key properties of 6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one?
6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one has a molecular weight of 297.26 g/mol, XLogP of -0.84, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 22297162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).