[7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate

C35H54O5 — CID 153371158

About [7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate

[7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate (PubChem CID 153371158) has the molecular formula C35H54O5 and a molecular weight of 554.81 g/mol. Its IUPAC name is [7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate
• PubChem CID: 153371158
• Molecular Formula: C35H54O5
• Molecular Weight: 554.81 g/mol
• Exact Mass: 554.40
• IUPAC Name: [7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate
• SMILES: CC1=CCC2C(C1)c1c(OC(=O)C(C)(C)C)cc(C(C)(C)CCCCCCOC(=O)C(C)(C)C)cc1OC2(C)C
• InChI: InChI=1S/C35H54O5/c1-23-16-17-26-25(20-23)29-27(39-31(37)33(5,6)7)21-24(22-28(29)40-35(26,10)11)34(8,9)18-14-12-13-15-19-38-30(36)32(2,3)4/h16,21-22,25-26H,12-15,17-20H2,1-11H3
• InChIKey: FORUZEWKHRHJMF-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.81
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate?

The IUPAC name of [7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate (CID 153371158) is [7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate?

The canonical SMILES for [7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate is CC1=CCC2C(C1)c1c(OC(=O)C(C)(C)C)cc(C(C)(C)CCCCCCOC(=O)C(C)(C)C)cc1OC2(C)C.

What is the InChIKey of [7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate?

The InChIKey is FORUZEWKHRHJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O5/c1-23-16-17-26-25(20-23)29-27(39-31(37)33(5,6)7)21-24(22-28(29)40-35(26,10)11)34(8,9)18-14-12-13-15-19-38-30(36)32(2,3)4/h16,21-22,25-26H,12-15,17-20H2,1-11H3.

What are the key properties of [7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate?

[7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate has a molecular weight of 554.81 g/mol, XLogP of 9.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 153371158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).