2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane

C31H52O — CID 145498765

About 2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane

2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane (PubChem CID 145498765) has the molecular formula C31H52O and a molecular weight of 440.76 g/mol. Its IUPAC name is 2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane.

Molecular Properties

• Compound Name: 2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane
• PubChem CID: 145498765
• Molecular Formula: C31H52O
• Molecular Weight: 440.76 g/mol
• Exact Mass: 440.40
• IUPAC Name: 2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane
• SMILES: CC(C)C1(CCCC2CCC3(C)C4CCC5C(C)(C)C(C)CCC56CC46CCC23C)CO1
• InChI: InChI=1S/C31H52O/c1-21(2)31(20-32-31)14-8-9-23-13-15-28(7)25-11-10-24-26(4,5)22(3)12-16-29(24)19-30(25,29)18-17-27(23,28)6/h21-25H,8-20H2,1-7H3
• InChIKey: UMXPZTOVBXKSOL-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.76
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane?

The IUPAC name of 2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane (CID 145498765) is 2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane.

What is the SMILES notation for 2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane?

The canonical SMILES for 2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane is CC(C)C1(CCCC2CCC3(C)C4CCC5C(C)(C)C(C)CCC56CC46CCC23C)CO1.

What is the InChIKey of 2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane?

The InChIKey is UMXPZTOVBXKSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O/c1-21(2)31(20-32-31)14-8-9-23-13-15-28(7)25-11-10-24-26(4,5)22(3)12-16-29(24)19-30(25,29)18-17-27(23,28)6/h21-25H,8-20H2,1-7H3.

What are the key properties of 2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane?

2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane has a molecular weight of 440.76 g/mol, XLogP of 8.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane is sourced from PubChem (CID 145498765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).