[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate

C50H46O11 — CID 10101963

About [(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate

[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate (PubChem CID 10101963) has the molecular formula C50H46O11 and a molecular weight of 822.91 g/mol. Its IUPAC name is [(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
• PubChem CID: 10101963
• Molecular Formula: C50H46O11
• Molecular Weight: 822.91 g/mol
• Exact Mass: 822.30
• IUPAC Name: [(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
• SMILES: COc1ccc(CO[C@H]2[C@@H](OCOCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C50H46O11/c1-54-41-29-27-37(28-30-41)33-56-42-43(58-34-55-31-35-17-7-2-8-18-35)45(59-48(51)38-21-11-4-12-22-38)44(57-32-36-19-9-3-10-20-36)47(61-50(53)40-25-15-6-16-26-40)46(42)60-49(52)39-23-13-5-14-24-39/h2-30,42-47H,31-34H2,1H3/t42-,43+,44-,45+,46+,47+/m0/s1
• InChIKey: DSFCYPFMDWHBGO-IVMAOHANSA-N
• XLogP: 8.42
• TPSA: 125.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.91
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate?

The IUPAC name of [(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate (CID 10101963) is [(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate.

What is the SMILES notation for [(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate?

The canonical SMILES for [(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate is COc1ccc(CO[C@H]2[C@@H](OCOCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1.

What is the InChIKey of [(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate?

The InChIKey is DSFCYPFMDWHBGO-IVMAOHANSA-N. The full InChI is InChI=1S/C50H46O11/c1-54-41-29-27-37(28-30-41)33-56-42-43(58-34-55-31-35-17-7-2-8-18-35)45(59-48(51)38-21-11-4-12-22-38)44(57-32-36-19-9-3-10-20-36)47(61-50(53)40-25-15-6-16-26-40)46(42)60-49(52)39-23-13-5-14-24-39/h2-30,42-47H,31-34H2,1H3/t42-,43+,44-,45+,46+,47+/m0/s1.

What are the key properties of [(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate?

[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate has a molecular weight of 822.91 g/mol, XLogP of 8.42, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate is sourced from PubChem (CID 10101963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).