2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C21H21NO8 — CID 124896821

IUPAC2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCc1oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccccn1
InChIInChI=1S/C21H21NO8/c1-10-16(13-4-2-3-7-22-13)17(24)12-6-5-11(8-14(12)28-10)29-21-20(27)19(26)18(25)15(9-23)30-21/h2-8,15,18-21,23,25-27H,9H2,1H3/t15-,18-,19+,20-,21+/m0/s1
InChIKeyBKBMEAXFAQNXMI-FARZLIQASA-N
MW415.40 g/mol
LogP0.34
Rot. Bonds4

About 2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 124896821) has the molecular formula C21H21NO8 and a molecular weight of 415.40 g/mol. Its IUPAC name is 2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID124896821
Molecular FormulaC21H21NO8
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCc1oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccccn1
InChIInChI=1S/C21H21NO8/c1-10-16(13-4-2-3-7-22-13)17(24)12-6-5-11(8-14(12)28-10)29-21-20(27)19(26)18(25)15(9-23)30-21/h2-8,15,18-21,23,25-27H,9H2,1H3/t15-,18-,19+,20-,21+/m0/s1
InChIKeyBKBMEAXFAQNXMI-FARZLIQASA-N
XLogP0.34
TPSA142.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

3-pyridin-2-yl-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 9179235
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 98468102
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 124896820
(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate
CID 728465
3-phenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 7767201
4-propyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 163078080
3-phenyl-7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124711009
3-phenyl-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 99804353
3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 74977975
3-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 162943452
3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 165074173
3-[2-hydroxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162939617

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 124896821) is 2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is Cc1oc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccccn1.
What is the InChIKey of 2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is BKBMEAXFAQNXMI-FARZLIQASA-N. The full InChI is InChI=1S/C21H21NO8/c1-10-16(13-4-2-3-7-22-13)17(24)12-6-5-11(8-14(12)28-10)29-21-20(27)19(26)18(25)15(9-23)30-21/h2-8,15,18-21,23,25-27H,9H2,1H3/t15-,18-,19+,20-,21+/m0/s1.
What are the key properties of 2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 415.40 g/mol, XLogP of 0.34, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 124896821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).