[7-methoxy-2-oxo-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate

C51H46O11 — CID 54360011

About [7-methoxy-2-oxo-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate

[7-methoxy-2-oxo-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate (PubChem CID 54360011) has the molecular formula C51H46O11 and a molecular weight of 834.92 g/mol. Its IUPAC name is [7-methoxy-2-oxo-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate.

Molecular Properties

• Compound Name: [7-methoxy-2-oxo-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
• PubChem CID: 54360011
• Molecular Formula: C51H46O11
• Molecular Weight: 834.92 g/mol
• Exact Mass: 834.30
• IUPAC Name: [7-methoxy-2-oxo-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
• SMILES: COc1ccc2c(O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c(OC(=O)c3ccccc3)c(=O)oc2c1
• InChI: InChI=1S/C51H46O11/c1-54-40-27-28-41-42(29-40)59-50(53)47(61-49(52)39-25-15-6-16-26-39)44(41)62-51-48(58-33-38-23-13-5-14-24-38)46(57-32-37-21-11-4-12-22-37)45(56-31-36-19-9-3-10-20-36)43(60-51)34-55-30-35-17-7-2-8-18-35/h2-29,43,45-46,48,51H,30-34H2,1H3/t43-,45-,46+,48+,51-/m1/s1
• InChIKey: ULWARIQOJPMEOO-NOSCOUBQSA-N
• XLogP: 9.10
• TPSA: 121.12 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.92
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-methoxy-2-oxo-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate?

The IUPAC name of [7-methoxy-2-oxo-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate (CID 54360011) is [7-methoxy-2-oxo-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate.

What is the SMILES notation for [7-methoxy-2-oxo-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate?

The canonical SMILES for [7-methoxy-2-oxo-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate is COc1ccc2c(O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c(OC(=O)c3ccccc3)c(=O)oc2c1.

What is the InChIKey of [7-methoxy-2-oxo-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate?

The InChIKey is ULWARIQOJPMEOO-NOSCOUBQSA-N. The full InChI is InChI=1S/C51H46O11/c1-54-40-27-28-41-42(29-40)59-50(53)47(61-49(52)39-25-15-6-16-26-39)44(41)62-51-48(58-33-38-23-13-5-14-24-38)46(57-32-37-21-11-4-12-22-37)45(56-31-36-19-9-3-10-20-36)43(60-51)34-55-30-35-17-7-2-8-18-35/h2-29,43,45-46,48,51H,30-34H2,1H3/t43-,45-,46+,48+,51-/m1/s1.

What are the key properties of [7-methoxy-2-oxo-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate?

[7-methoxy-2-oxo-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate has a molecular weight of 834.92 g/mol, XLogP of 9.10, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [7-methoxy-2-oxo-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate is sourced from PubChem (CID 54360011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).