ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate

C23H29NO12 — CID 54730173

About ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate

ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate (PubChem CID 54730173) has the molecular formula C23H29NO12 and a molecular weight of 511.48 g/mol. Its IUPAC name is ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate
• PubChem CID: 54730173
• Molecular Formula: C23H29NO12
• Molecular Weight: 511.48 g/mol
• Exact Mass: 511.17
• IUPAC Name: ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate
• SMILES: CCOC(=O)c1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(=O)NOC)[C@H]3O)c(C)c2oc1=O
• InChI: InChI=1S/C23H29NO12/c1-7-32-19(27)13-14(25)11-8-9-12(10(2)16(11)34-20(13)28)33-21-15(26)17(35-22(29)24-31-6)18(30-5)23(3,4)36-21/h8-9,15,17-18,21,25-26H,7H2,1-6H3,(H,24,29)/t15-,17+,18-,21-/m1/s1
• InChIKey: JVDFHPASXRYWEX-LNNXQNCSSA-N
• XLogP: 1.53
• TPSA: 172.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate?

The IUPAC name of ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate (CID 54730173) is ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate.

What is the SMILES notation for ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate?

The canonical SMILES for ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate is CCOC(=O)c1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(=O)NOC)[C@H]3O)c(C)c2oc1=O.

What is the InChIKey of ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate?

The InChIKey is JVDFHPASXRYWEX-LNNXQNCSSA-N. The full InChI is InChI=1S/C23H29NO12/c1-7-32-19(27)13-14(25)11-8-9-12(10(2)16(11)34-20(13)28)33-21-15(26)17(35-22(29)24-31-6)18(30-5)23(3,4)36-21/h8-9,15,17-18,21,25-26H,7H2,1-6H3,(H,24,29)/t15-,17+,18-,21-/m1/s1.

What are the key properties of ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate?

ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate has a molecular weight of 511.48 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate is sourced from PubChem (CID 54730173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).