(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[(1R,3S,4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methanone

C27H37NO6S — CID 117070899

About (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[(1R,3S,4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methanone

(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[(1R,3S,4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 117070899) has the molecular formula C27H37NO6S and a molecular weight of 503.66 g/mol. Its IUPAC name is (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[(1R,3S,4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

• Compound Name: (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[(1R,3S,4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methanone
• PubChem CID: 117070899
• Molecular Formula: C27H37NO6S
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.23
• IUPAC Name: (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[(1R,3S,4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methanone
• SMILES: COc1ccc(COC[C@]23C[C@H](C)[C@@H](C(=O)N4C5CC6CCC5(CS4(=O)=O)C6(C)C)C[C@H]2O3)cc1
• InChI: InChI=1S/C27H37NO6S/c1-17-13-27(15-33-14-18-5-7-20(32-4)8-6-18)23(34-27)12-21(17)24(29)28-22-11-19-9-10-26(22,25(19,2)3)16-35(28,30)31/h5-8,17,19,21-23H,9-16H2,1-4H3/t17-,19?,21-,22?,23+,26?,27+/m0/s1
• InChIKey: CZLKEQRDFYERTK-NPOPFBMGSA-N
• XLogP: 3.76
• TPSA: 85.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[(1R,3S,4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methanone?

The IUPAC name of (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[(1R,3S,4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methanone (CID 117070899) is (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[(1R,3S,4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methanone.

What is the SMILES notation for (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[(1R,3S,4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methanone?

The canonical SMILES for (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[(1R,3S,4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methanone is COc1ccc(COC[C@]23C[C@H](C)[C@@H](C(=O)N4C5CC6CCC5(CS4(=O)=O)C6(C)C)C[C@H]2O3)cc1.

What is the InChIKey of (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[(1R,3S,4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methanone?

The InChIKey is CZLKEQRDFYERTK-NPOPFBMGSA-N. The full InChI is InChI=1S/C27H37NO6S/c1-17-13-27(15-33-14-18-5-7-20(32-4)8-6-18)23(34-27)12-21(17)24(29)28-22-11-19-9-10-26(22,25(19,2)3)16-35(28,30)31/h5-8,17,19,21-23H,9-16H2,1-4H3/t17-,19?,21-,22?,23+,26?,27+/m0/s1.

What are the key properties of (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[(1R,3S,4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methanone?

(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[(1R,3S,4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 503.66 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-[(1R,3S,4S,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 117070899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).