1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one

C15H17NO6 — CID 118450077

IUPAC1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one
SMILESO=c1ccn([C@H]2OC(CO)[C@@H](O)C(O)C2O)c2ccccc12
InChIInChI=1S/C15H17NO6/c17-7-11-12(19)13(20)14(21)15(22-11)16-6-5-10(18)8-3-1-2-4-9(8)16/h1-6,11-15,17,19-21H,7H2/t11?,12-,13?,14?,15+/m1/s1
InChIKeyWOEZUHBNXRDSTF-BYYAHTNTSA-N
MW307.30 g/mol
LogP-1.03
Rot. Bonds2

About 1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one

1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one (PubChem CID 118450077) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one.

Molecular Properties

Compound Name1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one
PubChem CID118450077
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one
SMILESO=c1ccn([C@H]2OC(CO)[C@@H](O)C(O)C2O)c2ccccc12
InChIInChI=1S/C15H17NO6/c17-7-11-12(19)13(20)14(21)15(22-11)16-6-5-10(18)8-3-1-2-4-9(8)16/h1-6,11-15,17,19-21H,7H2/t11?,12-,13?,14?,15+/m1/s1
InChIKeyWOEZUHBNXRDSTF-BYYAHTNTSA-N
XLogP-1.03
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 95045362
1-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 124526093
1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 95045363
2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetate
CID 57466632
(2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid
CID 91343590
(2R,3R,4S,5S,6R)-2-[3-(4-ethylphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740283
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
bis((2S,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol);hydrate
CID 90283056
ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71473769
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-hydroxy-2-phenylethenyl]pyrimidin-4-one
CID 135488839
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one?
The IUPAC name of 1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one (CID 118450077) is 1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one.
What is the SMILES notation for 1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one?
The canonical SMILES for 1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one is O=c1ccn([C@H]2OC(CO)[C@@H](O)C(O)C2O)c2ccccc12.
What is the InChIKey of 1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one?
The InChIKey is WOEZUHBNXRDSTF-BYYAHTNTSA-N. The full InChI is InChI=1S/C15H17NO6/c17-7-11-12(19)13(20)14(21)15(22-11)16-6-5-10(18)8-3-1-2-4-9(8)16/h1-6,11-15,17,19-21H,7H2/t11?,12-,13?,14?,15+/m1/s1.
What are the key properties of 1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one?
1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one has a molecular weight of 307.30 g/mol, XLogP of -1.03, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one is sourced from PubChem (CID 118450077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).