(2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one

C20H19NO4 — CID 100983187

IUPAC(2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one
SMILESCc1ccc2c(c1)[C@H](c1ccccc1)C1=C(N2)O[C@H](CO)[C@@H](O)C1=O
InChIInChI=1S/C20H19NO4/c1-11-7-8-14-13(9-11)16(12-5-3-2-4-6-12)17-19(24)18(23)15(10-22)25-20(17)21-14/h2-9,15-16,18,21-23H,10H2,1H3/t15-,16+,18-/m1/s1
InChIKeyGLDSBJHGKOBNFE-SOLBZPMBSA-N
MW337.38 g/mol
LogP2.09
Rot. Bonds2

About (2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one

(2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one (PubChem CID 100983187) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name(2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one
PubChem CID100983187
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one
SMILESCc1ccc2c(c1)[C@H](c1ccccc1)C1=C(N2)O[C@H](CO)[C@@H](O)C1=O
InChIInChI=1S/C20H19NO4/c1-11-7-8-14-13(9-11)16(12-5-3-2-4-6-12)17-19(24)18(23)15(10-22)25-20(17)21-14/h2-9,15-16,18,21-23H,10H2,1H3/t15-,16+,18-/m1/s1
InChIKeyGLDSBJHGKOBNFE-SOLBZPMBSA-N
XLogP2.09
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
CID 10743306
5-methyl-2-methylidene-3-phenyl-1,3-dihydroindole
CID 156800165
ethane;5-methyl-2-methylidene-3-phenyl-1,3-dihydroindole
CID 156800164
[(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate
CID 6934485
(5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
CID 766518
diethyl-[(3S,4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-quinolin-3-yl]azanium
CID 6943841
7-methyl-9-(3-nitrophenyl)-4,9-dihydro-3H-furo[3,4-b]quinolin-1-one
CID 12003198
3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
CID 13477302
(3S)-5-methyl-3-phenyl-3H-1-benzofuran-2-one
CID 830700
(5R)-4-benzoyl-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1070338
(5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756204
(3S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 58701530

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one?
The IUPAC name of (2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one (CID 100983187) is (2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one.
What is the SMILES notation for (2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one?
The canonical SMILES for (2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one is Cc1ccc2c(c1)[C@H](c1ccccc1)C1=C(N2)O[C@H](CO)[C@@H](O)C1=O.
What is the InChIKey of (2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one?
The InChIKey is GLDSBJHGKOBNFE-SOLBZPMBSA-N. The full InChI is InChI=1S/C20H19NO4/c1-11-7-8-14-13(9-11)16(12-5-3-2-4-6-12)17-19(24)18(23)15(10-22)25-20(17)21-14/h2-9,15-16,18,21-23H,10H2,1H3/t15-,16+,18-/m1/s1.
What are the key properties of (2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one?
(2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one has a molecular weight of 337.38 g/mol, XLogP of 2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one is sourced from PubChem (CID 100983187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).