[9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate

C23H30F2O7S2 — CID 130374827

About [9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate

[9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate (PubChem CID 130374827) has the molecular formula C23H30F2O7S2 and a molecular weight of 520.62 g/mol. Its IUPAC name is [9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: [9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
• PubChem CID: 130374827
• Molecular Formula: C23H30F2O7S2
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.14
• IUPAC Name: [9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
• SMILES: CCOC(C)OC1C(=O)OC2C1OC1SC3(SC12)C1CC2CC3CC(OC(=O)C(C)(F)F)(C2)C1
• InChI: InChI=1S/C23H30F2O7S2/c1-4-28-10(2)29-16-14-15(30-18(16)26)17-19(31-14)34-23(33-17)12-5-11-6-13(23)9-22(7-11,8-12)32-20(27)21(3,24)25/h10-17,19H,4-9H2,1-3H3
• InChIKey: PISNTPUDWGABKA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 80.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?

The IUPAC name of [9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate (CID 130374827) is [9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate.

What is the SMILES notation for [9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?

The canonical SMILES for [9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate is CCOC(C)OC1C(=O)OC2C1OC1SC3(SC12)C1CC2CC3CC(OC(=O)C(C)(F)F)(C2)C1.

What is the InChIKey of [9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?

The InChIKey is PISNTPUDWGABKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2O7S2/c1-4-28-10(2)29-16-14-15(30-18(16)26)17-19(31-14)34-23(33-17)12-5-11-6-13(23)9-22(7-11,8-12)32-20(27)21(3,24)25/h10-17,19H,4-9H2,1-3H3.

What are the key properties of [9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?

[9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate has a molecular weight of 520.62 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(1-ethoxyethoxy)-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl] 2,2-difluoropropanoate is sourced from PubChem (CID 130374827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).