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

C31H46O5 — CID 153371167

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

methyl 7-[(6aR)-1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate (PubChem CID 153371167) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is methyl 7-[(6aR)-1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate.

Molecular Properties

• Compound Name: methyl 7-[(6aR)-1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate
• PubChem CID: 153371167
• Molecular Formula: C31H46O5
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.33
• IUPAC Name: methyl 7-[(6aR)-1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate
• SMILES: COC(=O)CCCCCC(C)(C)c1cc(OC(=O)C(C)(C)C)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)CC21
• InChI: InChI=1S/C31H46O5/c1-20-14-15-23-22(17-20)27-24(35-28(33)29(2,3)4)18-21(19-25(27)36-31(23,7)8)30(5,6)16-12-10-11-13-26(32)34-9/h14,18-19,22-23H,10-13,15-17H2,1-9H3/t22?,23-/m1/s1
• InChIKey: WJORIYWPEAERLZ-OZAIVSQSSA-N
• XLogP: 7.65
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	7.65
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 methyl 7-[(6aR)-1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate?

The IUPAC name of methyl 7-[(6aR)-1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate (CID 153371167) is methyl 7-[(6aR)-1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate.

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

The canonical SMILES for methyl 7-[(6aR)-1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate is COC(=O)CCCCCC(C)(C)c1cc(OC(=O)C(C)(C)C)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)CC21.

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

The InChIKey is WJORIYWPEAERLZ-OZAIVSQSSA-N. The full InChI is InChI=1S/C31H46O5/c1-20-14-15-23-22(17-20)27-24(35-28(33)29(2,3)4)18-21(19-25(27)36-31(23,7)8)30(5,6)16-12-10-11-13-26(32)34-9/h14,18-19,22-23H,10-13,15-17H2,1-9H3/t22?,23-/m1/s1.

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

methyl 7-[(6aR)-1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate has a molecular weight of 498.70 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(6aR)-1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate is sourced from PubChem (CID 153371167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).