2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C14H18O6S — CID 170203007

IUPAC2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCSCCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(C)=O
InChIInChI=1S/C14H18O6S/c1-6(15)19-11-7-5-8-10(14(17)20-12(8)11)9(7)13(16)18-3-4-21-2/h7-12H,3-5H2,1-2H3
InChIKeyURAFOAVWWMQBSL-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.63
Rot. Bonds5

About 2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 170203007) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID170203007
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCSCCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(C)=O
InChIInChI=1S/C14H18O6S/c1-6(15)19-11-7-5-8-10(14(17)20-12(8)11)9(7)13(16)18-3-4-21-2/h7-12H,3-5H2,1-2H3
InChIKeyURAFOAVWWMQBSL-UHFFFAOYSA-N
XLogP0.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

2-methylbutan-2-yl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91254374
(1-ethylcyclopentyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 90991959
methoxymethyl 5-oxo-2-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 147501278
2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
CID 169012901
(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177097416
3-sulfanylpropyl 2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 146539463
9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid
CID 88976206
ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124837487
2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918610
methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59217610
methyl 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 126682089
2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918627

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 170203007) is 2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CSCCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(C)=O.
What is the InChIKey of 2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is URAFOAVWWMQBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-6(15)19-11-7-5-8-10(14(17)20-12(8)11)9(7)13(16)18-3-4-21-2/h7-12H,3-5H2,1-2H3.
What are the key properties of 2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 170203007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).