[(1S,2R,5S)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 6,8-dimethoxy-3-oxo-1-propan-2-yl-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate

C37H44O6 — CID 16744622

About [(1S,2R,5S)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 6,8-dimethoxy-3-oxo-1-propan-2-yl-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate

[(1S,2R,5S)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 6,8-dimethoxy-3-oxo-1-propan-2-yl-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate (PubChem CID 16744622) has the molecular formula C37H44O6 and a molecular weight of 584.75 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 6,8-dimethoxy-3-oxo-1-propan-2-yl-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R,5S)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 6,8-dimethoxy-3-oxo-1-propan-2-yl-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate
• PubChem CID: 16744622
• Molecular Formula: C37H44O6
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.31
• IUPAC Name: [(1S,2R,5S)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 6,8-dimethoxy-3-oxo-1-propan-2-yl-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate
• SMILES: COc1cc(OC)c2c(c1)OC(=O)C1(C(=O)O[C@H]3C[C@@H](C)CC[C@@H]3C(C)(C)c3ccc4ccccc4c3)CC(C(C)C)C21
• InChI: InChI=1S/C37H44O6/c1-21(2)27-20-37(33(27)32-30(41-7)18-26(40-6)19-31(32)43-35(37)39)34(38)42-29-16-22(3)12-15-28(29)36(4,5)25-14-13-23-10-8-9-11-24(23)17-25/h8-11,13-14,17-19,21-22,27-29,33H,12,15-16,20H2,1-7H3/t22-,27?,28-,29-,33?,37?/m0/s1
• InChIKey: ZTYONEWJTKMUTK-MVKFLAAASA-N
• XLogP: 7.85
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 6,8-dimethoxy-3-oxo-1-propan-2-yl-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate?

The IUPAC name of [(1S,2R,5S)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 6,8-dimethoxy-3-oxo-1-propan-2-yl-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate (CID 16744622) is [(1S,2R,5S)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 6,8-dimethoxy-3-oxo-1-propan-2-yl-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate.

What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 6,8-dimethoxy-3-oxo-1-propan-2-yl-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate?

The canonical SMILES for [(1S,2R,5S)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 6,8-dimethoxy-3-oxo-1-propan-2-yl-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate is COc1cc(OC)c2c(c1)OC(=O)C1(C(=O)O[C@H]3C[C@@H](C)CC[C@@H]3C(C)(C)c3ccc4ccccc4c3)CC(C(C)C)C21.

What is the InChIKey of [(1S,2R,5S)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 6,8-dimethoxy-3-oxo-1-propan-2-yl-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate?

The InChIKey is ZTYONEWJTKMUTK-MVKFLAAASA-N. The full InChI is InChI=1S/C37H44O6/c1-21(2)27-20-37(33(27)32-30(41-7)18-26(40-6)19-31(32)43-35(37)39)34(38)42-29-16-22(3)12-15-28(29)36(4,5)25-14-13-23-10-8-9-11-24(23)17-25/h8-11,13-14,17-19,21-22,27-29,33H,12,15-16,20H2,1-7H3/t22-,27?,28-,29-,33?,37?/m0/s1.

What are the key properties of [(1S,2R,5S)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 6,8-dimethoxy-3-oxo-1-propan-2-yl-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate?

[(1S,2R,5S)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 6,8-dimethoxy-3-oxo-1-propan-2-yl-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate has a molecular weight of 584.75 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 6,8-dimethoxy-3-oxo-1-propan-2-yl-2,8b-dihydro-1H-cyclobuta[c]chromene-2a-carboxylate is sourced from PubChem (CID 16744622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).