(4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate

C38H42O10 — CID 74941768

About (4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate

(4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate (PubChem CID 74941768) has the molecular formula C38H42O10 and a molecular weight of 658.74 g/mol. Its IUPAC name is (4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate.

Molecular Properties

• Compound Name: (4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate
• PubChem CID: 74941768
• Molecular Formula: C38H42O10
• Molecular Weight: 658.74 g/mol
• Exact Mass: 658.28
• IUPAC Name: (4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate
• SMILES: CC(=O)OC1C(C)C(=O)C23CC(C)C(OC(=O)c4ccccc4)C2(C=C(C)C(OC(=O)c2ccccc2)C(OC(C)=O)C2C1C2(C)C)O3
• InChI: InChI=1S/C38H42O10/c1-20-18-38-33(47-35(43)26-16-12-9-13-17-26)21(2)19-37(38,48-38)32(41)22(3)30(44-23(4)39)27-28(36(27,6)7)31(45-24(5)40)29(20)46-34(42)25-14-10-8-11-15-25/h8-18,21-22,27-31,33H,19H2,1-7H3
• InChIKey: JNOVCEAOWZMYOJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 134.80 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.74
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate?

The IUPAC name of (4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate (CID 74941768) is (4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate.

What is the SMILES notation for (4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate?

The canonical SMILES for (4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate is CC(=O)OC1C(C)C(=O)C23CC(C)C(OC(=O)c4ccccc4)C2(C=C(C)C(OC(=O)c2ccccc2)C(OC(C)=O)C2C1C2(C)C)O3.

What is the InChIKey of (4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate?

The InChIKey is JNOVCEAOWZMYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O10/c1-20-18-38-33(47-35(43)26-16-12-9-13-17-26)21(2)19-37(38,48-38)32(41)22(3)30(44-23(4)39)27-28(36(27,6)7)31(45-24(5)40)29(20)46-34(42)25-14-10-8-11-15-25/h8-18,21-22,27-31,33H,19H2,1-7H3.

What are the key properties of (4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate?

(4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate has a molecular weight of 658.74 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4,8-diacetyloxy-13-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl) benzoate is sourced from PubChem (CID 74941768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).