(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate

C39H68O8 — CID 163112851

About (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate

(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate (PubChem CID 163112851) has the molecular formula C39H68O8 and a molecular weight of 664.96 g/mol. Its IUPAC name is (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate.

Molecular Properties

• Compound Name: (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate
• PubChem CID: 163112851
• Molecular Formula: C39H68O8
• Molecular Weight: 664.96 g/mol
• Exact Mass: 664.49
• IUPAC Name: (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate
• SMILES: CCCCCCCCCCCCCCC(=O)OC1CCC(C)(OC(C)=O)C2OC(CC1(C)O)C1C2C(C(C)C)CCC1(C)OC(C)=O
• InChI: InChI=1S/C39H68O8/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-33(42)45-32-23-25-39(8,47-29(5)41)36-34-30(27(2)3)22-24-38(7,46-28(4)40)35(34)31(44-36)26-37(32,6)43/h27,30-32,34-36,43H,9-26H2,1-8H3
• InChIKey: QYVARVITDVZLEL-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.96
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate?

The IUPAC name of (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate (CID 163112851) is (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate.

What is the SMILES notation for (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate?

The canonical SMILES for (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate is CCCCCCCCCCCCCCC(=O)OC1CCC(C)(OC(C)=O)C2OC(CC1(C)O)C1C2C(C(C)C)CCC1(C)OC(C)=O.

What is the InChIKey of (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate?

The InChIKey is QYVARVITDVZLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68O8/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-33(42)45-32-23-25-39(8,47-29(5)41)36-34-30(27(2)3)22-24-38(7,46-28(4)40)35(34)31(44-36)26-37(32,6)43/h27,30-32,34-36,43H,9-26H2,1-8H3.

What are the key properties of (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate?

(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate has a molecular weight of 664.96 g/mol, XLogP of 8.63, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate is sourced from PubChem (CID 163112851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).