methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C30H35NO15 — CID 14375505

About methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 14375505) has the molecular formula C30H35NO15 and a molecular weight of 649.60 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 14375505
• Molecular Formula: C30H35NO15
• Molecular Weight: 649.60 g/mol
• Exact Mass: 649.20
• IUPAC Name: methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(Oc2ccc3c(C)cc(=O)oc3c2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C30H35NO15/c1-14-10-25(37)44-22-11-20(8-9-21(14)22)45-30(29(38)39-7)12-23(41-17(4)34)26(31-15(2)32)28(46-30)27(43-19(6)36)24(42-18(5)35)13-40-16(3)33/h8-11,23-24,26-28H,12-13H2,1-7H3,(H,31,32)/t23-,24-,26+,27+,28+,30+/m0/s1
• InChIKey: ZCGDEQZBAJRSAJ-UIYRTWACSA-N
• XLogP: 1.00
• TPSA: 209.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.60
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 14375505) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(Oc2ccc3c(C)cc(=O)oc3c2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is ZCGDEQZBAJRSAJ-UIYRTWACSA-N. The full InChI is InChI=1S/C30H35NO15/c1-14-10-25(37)44-22-11-20(8-9-21(14)22)45-30(29(38)39-7)12-23(41-17(4)34)26(31-15(2)32)28(46-30)27(43-19(6)36)24(42-18(5)35)13-40-16(3)33/h8-11,23-24,26-28H,12-13H2,1-7H3,(H,31,32)/t23-,24-,26+,27+,28+,30+/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 649.60 g/mol, XLogP of 1.00, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 14375505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).