dimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate

C10H14O6S — CID 12914640

IUPACdimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CS(=O)(=O)C[C@@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C10H14O6S/c1-15-9(11)7-5-3-17(13,14)4-6(5)8(7)10(12)16-2/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8-/m0/s1
InChIKeyZETDYEHBMHFWAY-YWIQKCBGSA-N
MW262.28 g/mol
LogP-0.76
Rot. Bonds2

About dimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate

dimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate (PubChem CID 12914640) has the molecular formula C10H14O6S and a molecular weight of 262.28 g/mol. Its IUPAC name is dimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
PubChem CID12914640
Molecular FormulaC10H14O6S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Namedimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CS(=O)(=O)C[C@@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C10H14O6S/c1-15-9(11)7-5-3-17(13,14)4-6(5)8(7)10(12)16-2/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8-/m0/s1
InChIKeyZETDYEHBMHFWAY-YWIQKCBGSA-N
XLogP-0.76
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate with MolForge

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Related Compounds

C9H11NaO5S
CID 45356920
Hexahydrothieno[3',4':3,4]cyclobuta[1,2-c]furan-1,3-dione 5,5-dioxide
CID 4155744
(1R,5S,6R,7S)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 139060519
dimethyl (1S,5R,6S,7R)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 337655
Methyl 2-[4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 5003631
Dimethyl 3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 3890435
(1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 10082748
dimethyl (1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 10355335
dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 10358502
2-Methyl-9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
CID 10751920
1-Methyl-9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
CID 10847037
Dimethyl 1,1-dioxothiane-2,3-dicarboxylate
CID 123275552

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate?
The IUPAC name of dimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate (CID 12914640) is dimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate?
The canonical SMILES for dimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate is COC(=O)[C@H]1[C@@H]2CS(=O)(=O)C[C@@H]2[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate?
The InChIKey is ZETDYEHBMHFWAY-YWIQKCBGSA-N. The full InChI is InChI=1S/C10H14O6S/c1-15-9(11)7-5-3-17(13,14)4-6(5)8(7)10(12)16-2/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8-/m0/s1.
What are the key properties of dimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate?
dimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate has a molecular weight of 262.28 g/mol, XLogP of -0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5S,6R,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate is sourced from PubChem (CID 12914640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).