(11-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate

C31H46O6 — CID 539633

About (11-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate

(11-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate (PubChem CID 539633) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is (11-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate.

Molecular Properties

• Compound Name: (11-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate
• PubChem CID: 539633
• Molecular Formula: C31H46O6
• Molecular Weight: 514.70 g/mol
• Exact Mass: 514.33
• IUPAC Name: (11-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate
• SMILES: CC(=O)OC1CCC2(C)C(=CCC3C2C(OC(C)=O)CC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1
• InChI: InChI=1S/C31H46O6/c1-17-9-12-31(34-16-17)18(2)27-25(37-31)14-24-23-8-7-21-13-22(35-19(3)32)10-11-29(21,5)28(23)26(36-20(4)33)15-30(24,27)6/h7,17-18,22-28H,8-16H2,1-6H3
• InChIKey: IDFYFPVYIGVXNS-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.70
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate?

The IUPAC name of (11-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate (CID 539633) is (11-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate.

What is the SMILES notation for (11-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate?

The canonical SMILES for (11-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate is CC(=O)OC1CCC2(C)C(=CCC3C2C(OC(C)=O)CC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1.

What is the InChIKey of (11-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate?

The InChIKey is IDFYFPVYIGVXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O6/c1-17-9-12-31(34-16-17)18(2)27-25(37-31)14-24-23-8-7-21-13-22(35-19(3)32)10-11-29(21,5)28(23)26(36-20(4)33)15-30(24,27)6/h7,17-18,22-28H,8-16H2,1-6H3.

What are the key properties of (11-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate?

(11-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate has a molecular weight of 514.70 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate is sourced from PubChem (CID 539633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).