(1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate

C27H36Cl2O5 — CID 89472443

About (1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate

(1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate (PubChem CID 89472443) has the molecular formula C27H36Cl2O5 and a molecular weight of 511.49 g/mol. Its IUPAC name is (1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate.

Molecular Properties

• Compound Name: (1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate
• PubChem CID: 89472443
• Molecular Formula: C27H36Cl2O5
• Molecular Weight: 511.49 g/mol
• Exact Mass: 510.19
• IUPAC Name: (1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate
• SMILES: CCC(=O)OC1CC2(C(C)C)OC1(C)C1CCC(C)C1C2OC(=O)C(Cl)C(Cl)c1ccccc1
• InChI: InChI=1S/C27H36Cl2O5/c1-6-20(30)32-19-14-27(15(2)3)24(21-16(4)12-13-18(21)26(19,5)34-27)33-25(31)23(29)22(28)17-10-8-7-9-11-17/h7-11,15-16,18-19,21-24H,6,12-14H2,1-5H3
• InChIKey: PWHOXKNPGAPLEX-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.49
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate?

The IUPAC name of (1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate (CID 89472443) is (1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate.

What is the SMILES notation for (1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate?

The canonical SMILES for (1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate is CCC(=O)OC1CC2(C(C)C)OC1(C)C1CCC(C)C1C2OC(=O)C(Cl)C(Cl)c1ccccc1.

What is the InChIKey of (1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate?

The InChIKey is PWHOXKNPGAPLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl2O5/c1-6-20(30)32-19-14-27(15(2)3)24(21-16(4)12-13-18(21)26(19,5)34-27)33-25(31)23(29)22(28)17-10-8-7-9-11-17/h7-11,15-16,18-19,21-24H,6,12-14H2,1-5H3.

What are the key properties of (1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate?

(1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate has a molecular weight of 511.49 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate is sourced from PubChem (CID 89472443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).