7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one

C26H27NO10 — CID 58214572

About 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one (PubChem CID 58214572) has the molecular formula C26H27NO10 and a molecular weight of 513.50 g/mol. Its IUPAC name is 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one.

Molecular Properties

• Compound Name: 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one
• PubChem CID: 58214572
• Molecular Formula: C26H27NO10
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.16
• IUPAC Name: 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one
• SMILES: CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(CC(=O)c4ccc([N+](=O)[O-])cc4)c(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C26H27NO10/c1-13-19(35-25-21(30)20(29)23(34-4)26(2,3)37-25)10-7-15-11-16(24(31)36-22(13)15)12-18(28)14-5-8-17(9-6-14)27(32)33/h5-11,20-21,23,25,29-30H,12H2,1-4H3/t20-,21+,23+,25+/m0/s1
• InChIKey: MVCXBUSYSOCYGH-KWLZBDKBSA-N
• XLogP: 2.69
• TPSA: 158.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one?

The IUPAC name of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one (CID 58214572) is 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one.

What is the SMILES notation for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one?

The canonical SMILES for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3cc(CC(=O)c4ccc([N+](=O)[O-])cc4)c(=O)oc3c2C)OC1(C)C.

What is the InChIKey of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one?

The InChIKey is MVCXBUSYSOCYGH-KWLZBDKBSA-N. The full InChI is InChI=1S/C26H27NO10/c1-13-19(35-25-21(30)20(29)23(34-4)26(2,3)37-25)10-7-15-11-16(24(31)36-22(13)15)12-18(28)14-5-8-17(9-6-14)27(32)33/h5-11,20-21,23,25,29-30H,12H2,1-4H3/t20-,21+,23+,25+/m0/s1.

What are the key properties of 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one?

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one has a molecular weight of 513.50 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one is sourced from PubChem (CID 58214572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).