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

C33H40O11 — CID 162982842

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

[4,9,13-triacetyloxy-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate (PubChem CID 162982842) has the molecular formula C33H40O11 and a molecular weight of 612.67 g/mol. Its IUPAC name is [4,9,13-triacetyloxy-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate.

Molecular Properties

• Compound Name: [4,9,13-triacetyloxy-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
• PubChem CID: 162982842
• Molecular Formula: C33H40O11
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.26
• IUPAC Name: [4,9,13-triacetyloxy-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
• SMILES: CC(=O)OC1C(C)=CC23OC2(CC(C)C3OC(C)=O)C(=O)C(C)C(OC(C)=O)C2C(C1OC(=O)c1ccccc1)C2(C)CO
• InChI: InChI=1S/C33H40O11/c1-16-13-33-29(42-21(6)37)17(2)14-32(33,44-33)28(38)18(3)26(41-20(5)36)23-24(31(23,7)15-34)27(25(16)40-19(4)35)43-30(39)22-11-9-8-10-12-22/h8-13,17-18,23-27,29,34H,14-15H2,1-7H3
• InChIKey: HQNSYEBVSCFDMN-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 155.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [4,9,13-triacetyloxy-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate?

The IUPAC name of [4,9,13-triacetyloxy-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate (CID 162982842) is [4,9,13-triacetyloxy-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate.

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

The canonical SMILES for [4,9,13-triacetyloxy-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate is CC(=O)OC1C(C)=CC23OC2(CC(C)C3OC(C)=O)C(=O)C(C)C(OC(C)=O)C2C(C1OC(=O)c1ccccc1)C2(C)CO.

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

The InChIKey is HQNSYEBVSCFDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O11/c1-16-13-33-29(42-21(6)37)17(2)14-32(33,44-33)28(38)18(3)26(41-20(5)36)23-24(31(23,7)15-34)27(25(16)40-19(4)35)43-30(39)22-11-9-8-10-12-22/h8-13,17-18,23-27,29,34H,14-15H2,1-7H3.

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

[4,9,13-triacetyloxy-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate has a molecular weight of 612.67 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4,9,13-triacetyloxy-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate is sourced from PubChem (CID 162982842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).