[(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] benzoate

C50H34O11 — CID 6708716

About [(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] benzoate

[(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] benzoate (PubChem CID 6708716) has the molecular formula C50H34O11 and a molecular weight of 810.81 g/mol. Its IUPAC name is [(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] benzoate
• PubChem CID: 6708716
• Molecular Formula: C50H34O11
• Molecular Weight: 810.81 g/mol
• Exact Mass: 810.21
• IUPAC Name: [(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] benzoate
• SMILES: O=C(Oc1cc(OC(=O)c2ccccc2)c2c(c1)O[C@H](c1ccc(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c1)[C@@H](OC(=O)c1ccccc1)C2)c1ccccc1
• InChI: InChI=1S/C50H34O11/c51-46(32-16-6-1-7-17-32)56-38-29-41-39(42(30-38)59-48(53)34-20-10-3-11-21-34)31-44(61-50(55)36-24-14-5-15-25-36)45(57-41)37-26-27-40(58-47(52)33-18-8-2-9-19-33)43(28-37)60-49(54)35-22-12-4-13-23-35/h1-30,44-45H,31H2/t44-,45+/m0/s1
• InChIKey: RFKGHGMSJVVYTB-YWPUXERESA-N
• XLogP: 9.47
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.81
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] benzoate?

The IUPAC name of [(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] benzoate (CID 6708716) is [(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] benzoate.

What is the SMILES notation for [(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] benzoate?

The canonical SMILES for [(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] benzoate is O=C(Oc1cc(OC(=O)c2ccccc2)c2c(c1)O[C@H](c1ccc(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c1)[C@@H](OC(=O)c1ccccc1)C2)c1ccccc1.

What is the InChIKey of [(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] benzoate?

The InChIKey is RFKGHGMSJVVYTB-YWPUXERESA-N. The full InChI is InChI=1S/C50H34O11/c51-46(32-16-6-1-7-17-32)56-38-29-41-39(42(30-38)59-48(53)34-20-10-3-11-21-34)31-44(61-50(55)36-24-14-5-15-25-36)45(57-41)37-26-27-40(58-47(52)33-18-8-2-9-19-33)43(28-37)60-49(54)35-22-12-4-13-23-35/h1-30,44-45H,31H2/t44-,45+/m0/s1.

What are the key properties of [(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] benzoate?

[(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] benzoate has a molecular weight of 810.81 g/mol, XLogP of 9.47, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] benzoate is sourced from PubChem (CID 6708716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).