methyl 3,3-difluoro-2,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylate

C9H10F2O3 — CID 178085474

IUPACmethyl 3,3-difluoro-2,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylate
SMILESCOC(=O)C1=CC2OCC(F)(F)C2C1
InChIInChI=1S/C9H10F2O3/c1-13-8(12)5-2-6-7(3-5)14-4-9(6,10)11/h3,6-7H,2,4H2,1H3
InChIKeyHGVGRFOYAATSNV-UHFFFAOYSA-N
MW204.17 g/mol
LogP1.14
Rot. Bonds1

About methyl 3,3-difluoro-2,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylate

methyl 3,3-difluoro-2,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylate (PubChem CID 178085474) has the molecular formula C9H10F2O3 and a molecular weight of 204.17 g/mol. Its IUPAC name is methyl 3,3-difluoro-2,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-2,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylate
PubChem CID178085474
Molecular FormulaC9H10F2O3
Molecular Weight204.17 g/mol
Exact Mass204.06
IUPAC Namemethyl 3,3-difluoro-2,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylate
SMILESCOC(=O)C1=CC2OCC(F)(F)C2C1
InChIInChI=1S/C9H10F2O3/c1-13-8(12)5-2-6-7(3-5)14-4-9(6,10)11/h3,6-7H,2,4H2,1H3
InChIKeyHGVGRFOYAATSNV-UHFFFAOYSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-2,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylate?
The IUPAC name of methyl 3,3-difluoro-2,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylate (CID 178085474) is methyl 3,3-difluoro-2,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylate.
What is the SMILES notation for methyl 3,3-difluoro-2,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylate?
The canonical SMILES for methyl 3,3-difluoro-2,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylate is COC(=O)C1=CC2OCC(F)(F)C2C1.
What is the InChIKey of methyl 3,3-difluoro-2,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylate?
The InChIKey is HGVGRFOYAATSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O3/c1-13-8(12)5-2-6-7(3-5)14-4-9(6,10)11/h3,6-7H,2,4H2,1H3.
What are the key properties of methyl 3,3-difluoro-2,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylate?
methyl 3,3-difluoro-2,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylate has a molecular weight of 204.17 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-2,3a,4,6a-tetrahydrocyclopenta[b]furan-5-carboxylate is sourced from PubChem (CID 178085474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).