2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C12H16F2O7S — CID 88974709

IUPAC2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC1CC2C(C)C(=O)OC2(C)C1OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H16F2O7S/c1-5-4-7-6(2)9(15)21-11(7,3)8(5)20-10(16)12(13,14)22(17,18)19/h5-8H,4H2,1-3H3,(H,17,18,19)
InChIKeyFKIHEMZVVIPMQT-UHFFFAOYSA-N
MW342.32 g/mol
LogP0.99
Rot. Bonds3

About 2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 88974709) has the molecular formula C12H16F2O7S and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID88974709
Molecular FormulaC12H16F2O7S
Molecular Weight342.32 g/mol
Exact Mass342.06
IUPAC Name2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC1CC2C(C)C(=O)OC2(C)C1OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H16F2O7S/c1-5-4-7-6(2)9(15)21-11(7,3)8(5)20-10(16)12(13,14)22(17,18)19/h5-8H,4H2,1-3H3,(H,17,18,19)
InChIKeyFKIHEMZVVIPMQT-UHFFFAOYSA-N
XLogP0.99
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 88974709) is 2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC1CC2C(C)C(=O)OC2(C)C1OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is FKIHEMZVVIPMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O7S/c1-5-4-7-6(2)9(15)21-11(7,3)8(5)20-10(16)12(13,14)22(17,18)19/h5-8H,4H2,1-3H3,(H,17,18,19).
What are the key properties of 2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 342.32 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5,6a-trimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 88974709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).