(3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane

C35H48O5 — CID 166169591

About (3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane

(3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane (PubChem CID 166169591) has the molecular formula C35H48O5 and a molecular weight of 548.76 g/mol. Its IUPAC name is (3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane.

Molecular Properties

• Compound Name: (3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane
• PubChem CID: 166169591
• Molecular Formula: C35H48O5
• Molecular Weight: 548.76 g/mol
• Exact Mass: 548.35
• IUPAC Name: (3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane
• SMILES: CC.Cc1c(C)c2c(c(C)c1OCc1ccccc1)CCC(C)(C(=O)OC(=O)C13CC(C)CC(CC(C)C1)C3)O2
• InChI: InChI=1S/C33H42O5.C2H6/c1-20-14-26-15-21(2)17-33(16-20,18-26)31(35)37-30(34)32(6)13-12-27-24(5)28(22(3)23(4)29(27)38-32)36-19-25-10-8-7-9-11-25;1-2/h7-11,20-21,26H,12-19H2,1-6H3;1-2H3
• InChIKey: BFROCOJLZQLVAL-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.76
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane?

The IUPAC name of (3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane (CID 166169591) is (3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane.

What is the SMILES notation for (3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane?

The canonical SMILES for (3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane is CC.Cc1c(C)c2c(c(C)c1OCc1ccccc1)CCC(C)(C(=O)OC(=O)C13CC(C)CC(CC(C)C1)C3)O2.

What is the InChIKey of (3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane?

The InChIKey is BFROCOJLZQLVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O5.C2H6/c1-20-14-26-15-21(2)17-33(16-20,18-26)31(35)37-30(34)32(6)13-12-27-24(5)28(22(3)23(4)29(27)38-32)36-19-25-10-8-7-9-11-25;1-2/h7-11,20-21,26H,12-19H2,1-6H3;1-2H3.

What are the key properties of (3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane?

(3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane has a molecular weight of 548.76 g/mol, XLogP of 8.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane is sourced from PubChem (CID 166169591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).