(3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid

C7H10O5S — CID 125449000

IUPAC(3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid
SMILESO=C(O)[C@]12COC[C@H]1CS(=O)(=O)C2
InChIInChI=1S/C7H10O5S/c8-6(9)7-3-12-1-5(7)2-13(10,11)4-7/h5H,1-4H2,(H,8,9)/t5-,7-/m0/s1
InChIKeyQTGHJXSTSWTWFG-FSPLSTOPSA-N
MW206.22 g/mol
LogP-0.87
Rot. Bonds1

About (3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid

(3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid (PubChem CID 125449000) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is (3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid
PubChem CID125449000
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Name(3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid
SMILESO=C(O)[C@]12COC[C@H]1CS(=O)(=O)C2
InChIInChI=1S/C7H10O5S/c8-6(9)7-3-12-1-5(7)2-13(10,11)4-7/h5H,1-4H2,(H,8,9)/t5-,7-/m0/s1
InChIKeyQTGHJXSTSWTWFG-FSPLSTOPSA-N
XLogP-0.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(oxolan-3-yl)oxolane-3-carboxylic acid
CID 79426025
(3aR,6aR)-5-ethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138039508
1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid
CID 80610840
3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337903
(3aR,6aR)-5-[[4-(carboxymethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138809457
(3aR,6aR)-5-(1-propylpiperidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806340
1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid
CID 65394495
3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid
CID 115031854
(3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139599725
(3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 154869230
3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337933
(4S)-3-amino-4-fluorooxolane-3-carboxylic acid
CID 70639707

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid?
The IUPAC name of (3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid (CID 125449000) is (3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid?
The canonical SMILES for (3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid is O=C(O)[C@]12COC[C@H]1CS(=O)(=O)C2.
What is the InChIKey of (3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid?
The InChIKey is QTGHJXSTSWTWFG-FSPLSTOPSA-N. The full InChI is InChI=1S/C7H10O5S/c8-6(9)7-3-12-1-5(7)2-13(10,11)4-7/h5H,1-4H2,(H,8,9)/t5-,7-/m0/s1.
What are the key properties of (3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid?
(3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid has a molecular weight of 206.22 g/mol, XLogP of -0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5,5-dioxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan-3a-carboxylic acid is sourced from PubChem (CID 125449000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).