methyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate

C8H10F2O4 — CID 12961493

IUPACmethyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate
SMILESCOC(=O)CC1C2OC2C(F)(F)C1O
InChIInChI=1S/C8H10F2O4/c1-13-4(11)2-3-5-7(14-5)8(9,10)6(3)12/h3,5-7,12H,2H2,1H3
InChIKeyDUVSVWLWICYLAW-UHFFFAOYSA-N
MW208.16 g/mol
LogP-0.06
Rot. Bonds2

About methyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate

methyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate (PubChem CID 12961493) has the molecular formula C8H10F2O4 and a molecular weight of 208.16 g/mol. Its IUPAC name is methyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate
PubChem CID12961493
Molecular FormulaC8H10F2O4
Molecular Weight208.16 g/mol
Exact Mass208.05
IUPAC Namemethyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate
SMILESCOC(=O)CC1C2OC2C(F)(F)C1O
InChIInChI=1S/C8H10F2O4/c1-13-4(11)2-3-5-7(14-5)8(9,10)6(3)12/h3,5-7,12H,2H2,1H3
InChIKeyDUVSVWLWICYLAW-UHFFFAOYSA-N
XLogP-0.06
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.16
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate?
The IUPAC name of methyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate (CID 12961493) is methyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate.
What is the SMILES notation for methyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate?
The canonical SMILES for methyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate is COC(=O)CC1C2OC2C(F)(F)C1O.
What is the InChIKey of methyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate?
The InChIKey is DUVSVWLWICYLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O4/c1-13-4(11)2-3-5-7(14-5)8(9,10)6(3)12/h3,5-7,12H,2H2,1H3.
What are the key properties of methyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate?
methyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate has a molecular weight of 208.16 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4-difluoro-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)acetate is sourced from PubChem (CID 12961493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).