6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C20H22O11S2 — CID 138557194

IUPAC6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(=O)SC1CC2OC1C(C(=O)O)C2C(=O)OC(=O)C1C2CC(SC(C)=O)C(O2)C1C(=O)O
InChIInChI=1S/C20H22O11S2/c1-5(21)32-9-3-7-11(13(17(23)24)15(9)29-7)19(27)31-20(28)12-8-4-10(33-6(2)22)16(30-8)14(12)18(25)26/h7-16H,3-4H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyKHHDBCVDOVPFFK-UHFFFAOYSA-N
MW502.52 g/mol
LogP0.33
Rot. Bonds6

About 6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 138557194) has the molecular formula C20H22O11S2 and a molecular weight of 502.52 g/mol. Its IUPAC name is 6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID138557194
Molecular FormulaC20H22O11S2
Molecular Weight502.52 g/mol
Exact Mass502.06
IUPAC Name6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(=O)SC1CC2OC1C(C(=O)O)C2C(=O)OC(=O)C1C2CC(SC(C)=O)C(O2)C1C(=O)O
InChIInChI=1S/C20H22O11S2/c1-5(21)32-9-3-7-11(13(17(23)24)15(9)29-7)19(27)31-20(28)12-8-4-10(33-6(2)22)16(30-8)14(12)18(25)26/h7-16H,3-4H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyKHHDBCVDOVPFFK-UHFFFAOYSA-N
XLogP0.33
TPSA170.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 118987233
2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid
CID 87274105
3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144846001
(1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 3065933
(1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid
CID 27817569
3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 87750601
5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 20605460
(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351997
3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 130949991
(1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98061043
methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 130991391
dimethyl (1R,2S,3R,4S,5R)-5-[(E)-2-phenylethenyl]-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11726828

Frequently Asked Questions

What is the IUPAC name of 6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 138557194) is 6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC(=O)SC1CC2OC1C(C(=O)O)C2C(=O)OC(=O)C1C2CC(SC(C)=O)C(O2)C1C(=O)O.
What is the InChIKey of 6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KHHDBCVDOVPFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O11S2/c1-5(21)32-9-3-7-11(13(17(23)24)15(9)29-7)19(27)31-20(28)12-8-4-10(33-6(2)22)16(30-8)14(12)18(25)26/h7-16H,3-4H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 502.52 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 138557194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).