ethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate

C12H14O8S — CID 11130938

IUPACethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2OC[C@H]3OS(=O)(=O)O[C@H]32)oc1C
InChIInChI=1S/C12H14O8S/c1-3-16-12(13)7-4-8(18-6(7)2)10-11-9(5-17-10)19-21(14,15)20-11/h4,9-11H,3,5H2,1-2H3/t9-,10+,11-/m1/s1
InChIKeyMQNRHVCFQIGFNG-OUAUKWLOSA-N
MW318.30 g/mol
LogP0.86
Rot. Bonds3

About ethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate

ethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate (PubChem CID 11130938) has the molecular formula C12H14O8S and a molecular weight of 318.30 g/mol. Its IUPAC name is ethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate
PubChem CID11130938
Molecular FormulaC12H14O8S
Molecular Weight318.30 g/mol
Exact Mass318.04
IUPAC Nameethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2OC[C@H]3OS(=O)(=O)O[C@H]32)oc1C
InChIInChI=1S/C12H14O8S/c1-3-16-12(13)7-4-8(18-6(7)2)10-11-9(5-17-10)19-21(14,15)20-11/h4,9-11H,3,5H2,1-2H3/t9-,10+,11-/m1/s1
InChIKeyMQNRHVCFQIGFNG-OUAUKWLOSA-N
XLogP0.86
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

prop-2-enyl 5-[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]-2-methylfuran-3-carboxylate
CID 129459506
ethyl 5-[(2S,3R)-3-[(1R)-1,2-dihydroxyethyl]oxiran-2-yl]-2-methylfuran-3-carboxylate
CID 134856562
2-(4-ethoxycarbonyl-5-methylfuran-2-yl)acetic acid
CID 12789057
ethyl 2-methyl-5-prop-1-en-2-ylfuran-3-carboxylate
CID 121223435
ethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate
CID 24727471
ethyl 5-[(1S)-1-hydroperoxyethyl]-2-methylfuran-3-carboxylate
CID 10943835
ethyl 5-[(2R,3R,4S)-3,4-dihydroxy-1-methylthiolan-1-ium-2-yl]-2-methylfuran-3-carboxylate;trifluoromethanesulfonate
CID 11015617
benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate
CID 101195349
ethyl 2-methyl-5-[(1R,2R)-1,2,3-trihydroxypropyl]furan-3-carboxylate
CID 11288010
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 16531529
ethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate
CID 102312423
ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate
CID 24727470

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate (CID 11130938) is ethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate is CCOC(=O)c1cc([C@@H]2OC[C@H]3OS(=O)(=O)O[C@H]32)oc1C.
What is the InChIKey of ethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate?
The InChIKey is MQNRHVCFQIGFNG-OUAUKWLOSA-N. The full InChI is InChI=1S/C12H14O8S/c1-3-16-12(13)7-4-8(18-6(7)2)10-11-9(5-17-10)19-21(14,15)20-11/h4,9-11H,3,5H2,1-2H3/t9-,10+,11-/m1/s1.
What are the key properties of ethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate?
ethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate has a molecular weight of 318.30 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3aS,4R,6aR)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-4-yl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 11130938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).