[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate

C39H39NO6 — CID 10555825

About [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate

[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate (PubChem CID 10555825) has the molecular formula C39H39NO6 and a molecular weight of 617.74 g/mol. Its IUPAC name is [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
• PubChem CID: 10555825
• Molecular Formula: C39H39NO6
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.28
• IUPAC Name: [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
• SMILES: COc1ccc(N2C(=O)C(C(=O)O[C@H]3[C@@H]4CC[C@](C)([C@H]3c3cccc5ccccc35)C4(C)C)C2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C39H39NO6/c1-38(2)29-18-19-39(38,3)34(28-11-7-9-24-8-5-6-10-27(24)28)35(29)46-37(42)33-30(20-23-12-17-31-32(21-23)45-22-44-31)40(36(33)41)25-13-15-26(43-4)16-14-25/h5-17,21,29-30,33-35H,18-20,22H2,1-4H3/t29-,30?,33?,34-,35-,39+/m0/s1
• InChIKey: ZZRBIHVGUCAQIJ-ASKGWHAZSA-N
• XLogP: 7.30
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate?

The IUPAC name of [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate (CID 10555825) is [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate.

What is the SMILES notation for [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate?

The canonical SMILES for [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate is COc1ccc(N2C(=O)C(C(=O)O[C@H]3[C@@H]4CC[C@](C)([C@H]3c3cccc5ccccc35)C4(C)C)C2Cc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate?

The InChIKey is ZZRBIHVGUCAQIJ-ASKGWHAZSA-N. The full InChI is InChI=1S/C39H39NO6/c1-38(2)29-18-19-39(38,3)34(28-11-7-9-24-8-5-6-10-27(24)28)35(29)46-37(42)33-30(20-23-12-17-31-32(21-23)45-22-44-31)40(36(33)41)25-13-15-26(43-4)16-14-25/h5-17,21,29-30,33-35H,18-20,22H2,1-4H3/t29-,30?,33?,34-,35-,39+/m0/s1.

What are the key properties of [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate?

[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate has a molecular weight of 617.74 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 10555825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).