[8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate

C30H42O5 — CID 137401966

About [8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate

[8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate (PubChem CID 137401966) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is [8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate.

Molecular Properties

• Compound Name: [8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
• PubChem CID: 137401966
• Molecular Formula: C30H42O5
• Molecular Weight: 482.66 g/mol
• Exact Mass: 482.30
• IUPAC Name: [8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
• SMILES: C/C(=C\COC1C2C(C)CCC2C2(C)OC1(C1CCCCC1)CC2OC(=O)CO)c1ccccc1
• InChI: InChI=1S/C30H42O5/c1-20(22-10-6-4-7-11-22)16-17-33-28-27-21(2)14-15-24(27)29(3)25(34-26(32)19-31)18-30(28,35-29)23-12-8-5-9-13-23/h4,6-7,10-11,16,21,23-25,27-28,31H,5,8-9,12-15,17-19H2,1-3H3/b20-16+
• InChIKey: OYOSBYHIQIRMQE-CAPFRKAQSA-N
• XLogP: 5.55
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate?

The IUPAC name of [8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate (CID 137401966) is [8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate.

What is the SMILES notation for [8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate?

The canonical SMILES for [8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate is C/C(=C\COC1C2C(C)CCC2C2(C)OC1(C1CCCCC1)CC2OC(=O)CO)c1ccccc1.

What is the InChIKey of [8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate?

The InChIKey is OYOSBYHIQIRMQE-CAPFRKAQSA-N. The full InChI is InChI=1S/C30H42O5/c1-20(22-10-6-4-7-11-22)16-17-33-28-27-21(2)14-15-24(27)29(3)25(34-26(32)19-31)18-30(28,35-29)23-12-8-5-9-13-23/h4,6-7,10-11,16,21,23-25,27-28,31H,5,8-9,12-15,17-19H2,1-3H3/b20-16+.

What are the key properties of [8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate?

[8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate has a molecular weight of 482.66 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate is sourced from PubChem (CID 137401966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).