tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate

C34H46O6 — CID 139796913

About tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate

tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate (PubChem CID 139796913) has the molecular formula C34H46O6 and a molecular weight of 550.74 g/mol. Its IUPAC name is tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate
• PubChem CID: 139796913
• Molecular Formula: C34H46O6
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.33
• IUPAC Name: tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate
• SMILES: CC(C)(C)OC(=O)CC1C2CC(C1OC(=O)OC1CCCCO1)C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
• InChI: InChI=1S/C34H46O6/c1-34(2,3)40-24(35)14-18-17-11-23(32(18)39-33(36)38-25-6-4-5-9-37-25)31-22-13-21(28(17)31)29-19-12-20(30(22)29)27-16-8-7-15(10-16)26(19)27/h7-8,15-23,25-32H,4-6,9-14H2,1-3H3
• InChIKey: VEHXIBPIRYOGJZ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate?

The IUPAC name of tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate (CID 139796913) is tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate.

What is the SMILES notation for tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate?

The canonical SMILES for tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate is CC(C)(C)OC(=O)CC1C2CC(C1OC(=O)OC1CCCCO1)C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31.

What is the InChIKey of tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate?

The InChIKey is VEHXIBPIRYOGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O6/c1-34(2,3)40-24(35)14-18-17-11-23(32(18)39-33(36)38-25-6-4-5-9-37-25)31-22-13-21(28(17)31)29-19-12-20(30(22)29)27-16-8-7-15(10-16)26(19)27/h7-8,15-23,25-32H,4-6,9-14H2,1-3H3.

What are the key properties of tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate?

tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate has a molecular weight of 550.74 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate is sourced from PubChem (CID 139796913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).