[(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate

C8H10O4S — CID 71503872

IUPAC[(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate
SMILESCC(=O)O[C@H]1CS[C@@H]2CC(=O)O[C@H]12
InChIInChI=1S/C8H10O4S/c1-4(9)11-5-3-13-6-2-7(10)12-8(5)6/h5-6,8H,2-3H2,1H3/t5-,6+,8+/m0/s1
InChIKeyGMJWWSHZGDPEOZ-SHYZEUOFSA-N
MW202.23 g/mol
LogP0.35
Rot. Bonds1

About [(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate

[(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate (PubChem CID 71503872) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is [(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate
PubChem CID71503872
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name[(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate
SMILESCC(=O)O[C@H]1CS[C@@H]2CC(=O)O[C@H]12
InChIInChI=1S/C8H10O4S/c1-4(9)11-5-3-13-6-2-7(10)12-8(5)6/h5-6,8H,2-3H2,1H3/t5-,6+,8+/m0/s1
InChIKeyGMJWWSHZGDPEOZ-SHYZEUOFSA-N
XLogP0.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate with MolForge

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Related Compounds

(3aS,6R,6aS)-6-hydroxy-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-2-one
CID 10702102
[(3S,3aR,6R,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate
CID 78426027
[(3S,3aR,6S,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate
CID 78426029
[(3R,3aR,6R,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate
CID 78426030
[(3R,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate
CID 118667742
[(3S,3aR,6aS)-6-butylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] butanoate
CID 118667749
2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid
CID 151349231
ethyl 2-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetate
CID 21631941
ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetate
CID 21631942
[(2R)-2-[(3aS,5S,6R,6aS)-6-acetyloxy-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-5-yl]-2-acetyloxyethyl] acetate
CID 21631946
ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate
CID 23250115
(3aR,6R,6aR)-6-hydroxy-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-2-one
CID 71505435

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate?
The IUPAC name of [(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate (CID 71503872) is [(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate.
What is the SMILES notation for [(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate?
The canonical SMILES for [(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate is CC(=O)O[C@H]1CS[C@@H]2CC(=O)O[C@H]12.
What is the InChIKey of [(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate?
The InChIKey is GMJWWSHZGDPEOZ-SHYZEUOFSA-N. The full InChI is InChI=1S/C8H10O4S/c1-4(9)11-5-3-13-6-2-7(10)12-8(5)6/h5-6,8H,2-3H2,1H3/t5-,6+,8+/m0/s1.
What are the key properties of [(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate?
[(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate has a molecular weight of 202.23 g/mol, XLogP of 0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-6-yl] acetate is sourced from PubChem (CID 71503872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).