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

C15H18F2O6S2 — CID 130374808

IUPAC(9-hydroxy-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CCC2(CC1)SC1OC3C(O)C(=O)OC3C1S2
InChIInChI=1S/C15H18F2O6S2/c1-14(16,17)13(20)21-6-2-4-15(5-3-6)24-10-9-8(23-12(10)25-15)7(18)11(19)22-9/h6-10,12,18H,2-5H2,1H3
InChIKeyUHQKFZMARPUODW-UHFFFAOYSA-N
MW396.43 g/mol
LogP1.68
Rot. Bonds2

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

(9-hydroxy-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate (PubChem CID 130374808) has the molecular formula C15H18F2O6S2 and a molecular weight of 396.43 g/mol. Its IUPAC name is (9-hydroxy-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(9-hydroxy-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate
PubChem CID130374808
Molecular FormulaC15H18F2O6S2
Molecular Weight396.43 g/mol
Exact Mass396.05
IUPAC Name(9-hydroxy-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CCC2(CC1)SC1OC3C(O)C(=O)OC3C1S2
InChIInChI=1S/C15H18F2O6S2/c1-14(16,17)13(20)21-6-2-4-15(5-3-6)24-10-9-8(23-12(10)25-15)7(18)11(19)22-9/h6-10,12,18H,2-5H2,1H3
InChIKeyUHQKFZMARPUODW-UHFFFAOYSA-N
XLogP1.68
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9-hydroxy-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate?
The IUPAC name of (9-hydroxy-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate (CID 130374808) is (9-hydroxy-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (9-hydroxy-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate?
The canonical SMILES for (9-hydroxy-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1CCC2(CC1)SC1OC3C(O)C(=O)OC3C1S2.
What is the InChIKey of (9-hydroxy-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate?
The InChIKey is UHQKFZMARPUODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O6S2/c1-14(16,17)13(20)21-6-2-4-15(5-3-6)24-10-9-8(23-12(10)25-15)7(18)11(19)22-9/h6-10,12,18H,2-5H2,1H3.
What are the key properties of (9-hydroxy-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate?
(9-hydroxy-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate has a molecular weight of 396.43 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-10-oxospiro[7,11-dioxa-3,5-dithiatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 130374808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).