[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate

C49H48O11 — CID 10952892

About [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 10952892) has the molecular formula C49H48O11 and a molecular weight of 812.91 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 10952892
• Molecular Formula: C49H48O11
• Molecular Weight: 812.91 g/mol
• Exact Mass: 812.32
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CC1=C(/C=C/C(C)=C/C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)C1
• InChI: InChI=1S/C49H48O11/c1-32(27-28-50)25-26-39-33(2)29-38(30-49(39,3)4)56-48-43(60-47(54)37-23-15-8-16-24-37)42(59-46(53)36-21-13-7-14-22-36)41(58-45(52)35-19-11-6-12-20-35)40(57-48)31-55-44(51)34-17-9-5-10-18-34/h5-28,38,40-43,48H,29-31H2,1-4H3/b26-25+,32-27+/t38-,40-,41-,42+,43-,48-/m1/s1
• InChIKey: MOACMBCEESIQTG-NXJIUBARSA-N
• XLogP: 8.47
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.91
LogP ≤ 5	8.47
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate (CID 10952892) is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate is CC1=C(/C=C/C(C)=C/C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)C1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is MOACMBCEESIQTG-NXJIUBARSA-N. The full InChI is InChI=1S/C49H48O11/c1-32(27-28-50)25-26-39-33(2)29-38(30-49(39,3)4)56-48-43(60-47(54)37-23-15-8-16-24-37)42(59-46(53)36-21-13-7-14-22-36)41(58-45(52)35-19-11-6-12-20-35)40(57-48)31-55-44(51)34-17-9-5-10-18-34/h5-28,38,40-43,48H,29-31H2,1-4H3/b26-25+,32-27+/t38-,40-,41-,42+,43-,48-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 812.91 g/mol, XLogP of 8.47, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 10952892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).