(3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one

C19H32F2NO6PS — CID 10576357

About (3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one

(3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one (PubChem CID 10576357) has the molecular formula C19H32F2NO6PS and a molecular weight of 471.50 g/mol. Its IUPAC name is (3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one
• PubChem CID: 10576357
• Molecular Formula: C19H32F2NO6PS
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.17
• IUPAC Name: (3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one
• SMILES: CCOP(=O)(OCC)C(F)(F)[C@@H](C)CC(=O)N1[C@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
• InChI: InChI=1S/C19H32F2NO6PS/c1-6-27-29(24,28-7-2)19(20,21)13(3)10-16(23)22-15-11-14-8-9-18(15,17(14,4)5)12-30(22,25)26/h13-15H,6-12H2,1-5H3/t13-,14+,15-,18+/m0/s1
• InChIKey: RMUFCOWBXNLQCO-JTOWHCCKSA-N
• XLogP: 4.24
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one?

The IUPAC name of (3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one (CID 10576357) is (3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one.

What is the SMILES notation for (3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one?

The canonical SMILES for (3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one is CCOP(=O)(OCC)C(F)(F)[C@@H](C)CC(=O)N1[C@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C.

What is the InChIKey of (3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one?

The InChIKey is RMUFCOWBXNLQCO-JTOWHCCKSA-N. The full InChI is InChI=1S/C19H32F2NO6PS/c1-6-27-29(24,28-7-2)19(20,21)13(3)10-16(23)22-15-11-14-8-9-18(15,17(14,4)5)12-30(22,25)26/h13-15H,6-12H2,1-5H3/t13-,14+,15-,18+/m0/s1.

What are the key properties of (3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one?

(3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one has a molecular weight of 471.50 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one is sourced from PubChem (CID 10576357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).