[(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

C29H29NO12 — CID 98468102

IUPAC[(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
SMILESCC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccccn4)c(C)oc3c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H29NO12/c1-14-24(21-8-6-7-11-30-21)25(35)20-10-9-19(12-22(20)37-14)41-29-28(40-18(5)34)27(39-17(4)33)26(38-16(3)32)23(42-29)13-36-15(2)31/h6-12,23,26-29H,13H2,1-5H3/t23-,26+,27+,28+,29-/m0/s1
InChIKeyARWVTIKJEMLWAI-VOXFHEFUSA-N
MW583.55 g/mol
LogP2.63
Rot. Bonds8

About [(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

[(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 (PubChem CID 98468102) has the molecular formula C29H29NO12 and a molecular weight of 583.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID98468102
Molecular FormulaC29H29NO12
Molecular Weight583.55 g/mol
Exact Mass583.17
IUPAC Name[(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
SMILESCC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccccn4)c(C)oc3c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H29NO12/c1-14-24(21-8-6-7-11-30-21)25(35)20-10-9-19(12-22(20)37-14)41-29-28(40-18(5)34)27(39-17(4)33)26(38-16(3)32)23(42-29)13-36-15(2)31/h6-12,23,26-29H,13H2,1-5H3/t23-,26+,27+,28+,29-/m0/s1
InChIKeyARWVTIKJEMLWAI-VOXFHEFUSA-N
XLogP2.63
TPSA166.76 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.55
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 124899845
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 124712031
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 98468142
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 99804328
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613
(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate
CID 728465
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 169443967
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-2-oxo-4-phenylmethoxychromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 56983014
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid
CID 124903389
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate
CID 163077181
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 124711548

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccccn4)c(C)oc3c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is ARWVTIKJEMLWAI-VOXFHEFUSA-N. The full InChI is InChI=1S/C29H29NO12/c1-14-24(21-8-6-7-11-30-21)25(35)20-10-9-19(12-22(20)37-14)41-29-28(40-18(5)34)27(39-17(4)33)26(38-16(3)32)23(42-29)13-36-15(2)31/h6-12,23,26-29H,13H2,1-5H3/t23-,26+,27+,28+,29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 583.55 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 98468102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).