[(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

C29H29NO12 — CID 124896820

About [(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

[(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 (PubChem CID 124896820) has the molecular formula C29H29NO12 and a molecular weight of 583.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 124896820
• Molecular Formula: C29H29NO12
• Molecular Weight: 583.55 g/mol
• Exact Mass: 583.17
• IUPAC Name: [(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
• SMILES: 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
• InChI: 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
• InChIKey: ARWVTIKJEMLWAI-FEBBAWHISA-N
• XLogP: 2.63
• TPSA: 166.76 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.55
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 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,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl)oxyoxan-2-yl]methyl acetate?

The InChIKey is ARWVTIKJEMLWAI-FEBBAWHISA-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,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl)oxyoxan-2-yl]methyl acetate?

[(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 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,3S,4R,5S,6S)-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 124896820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).