(6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate

C13H16F2O7 — CID 130374800

IUPAC(6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CCC2(CC1)OC1OC(=O)C(O)C1O2
InChIInChI=1S/C13H16F2O7/c1-12(14,15)11(18)19-6-2-4-13(5-3-6)21-8-7(16)9(17)20-10(8)22-13/h6-8,10,16H,2-5H2,1H3
InChIKeyQQMSUHLTWCSUDB-UHFFFAOYSA-N
MW322.26 g/mol
LogP0.48
Rot. Bonds2

About (6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate

(6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate (PubChem CID 130374800) has the molecular formula C13H16F2O7 and a molecular weight of 322.26 g/mol. Its IUPAC name is (6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate
PubChem CID130374800
Molecular FormulaC13H16F2O7
Molecular Weight322.26 g/mol
Exact Mass322.09
IUPAC Name(6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CCC2(CC1)OC1OC(=O)C(O)C1O2
InChIInChI=1S/C13H16F2O7/c1-12(14,15)11(18)19-6-2-4-13(5-3-6)21-8-7(16)9(17)20-10(8)22-13/h6-8,10,16H,2-5H2,1H3
InChIKeyQQMSUHLTWCSUDB-UHFFFAOYSA-N
XLogP0.48
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate?
The IUPAC name of (6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate (CID 130374800) is (6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate?
The canonical SMILES for (6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1CCC2(CC1)OC1OC(=O)C(O)C1O2.
What is the InChIKey of (6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate?
The InChIKey is QQMSUHLTWCSUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O7/c1-12(14,15)11(18)19-6-2-4-13(5-3-6)21-8-7(16)9(17)20-10(8)22-13/h6-8,10,16H,2-5H2,1H3.
What are the key properties of (6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate?
(6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate has a molecular weight of 322.26 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 130374800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).