(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate

C92H146O35S11 — CID 157102920

IUPAC(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate
SMILESCC(CS)C(=O)OC1(C)CCOC(=O)C1.CC(CS)C(=O)OC1(C)CCOCC1.CC(CS)C(=O)OC1(C2CCC(=O)O2)CCCCC1.CC(CS)C(=O)OC1CCSCO1.CC(CS)C(=O)OCOC1C2CC3C(O2)C1OS3(=O)=O.CC(CS)C(=O)OCOC1C2CC3C1OS(=O)(=O)C3C2.CC(CS)C(=O)OCOC1C2CC3CC(C2)C(=O)OC1C3.CCC1(OC(=O)C(C)CS)CCC(=O)CC1
InChIInChI=1S/C15H22O5S.C14H22O4S.C12H18O6S2.C12H20O3S.C11H16O7S2.C10H16O4S.C10H18O3S.C8H14O3S2/c1-8(6-21)14(16)19-7-18-13-10-2-9-3-11(5-10)15(17)20-12(13)4-9;1-10(9-19)13(16)18-14(7-3-2-4-8-14)11-5-6-12(15)17-11;1-6(4-19)12(13)17-5-16-10-7-2-8-9(3-7)20(14,15)18-11(8)10;1-3-12(6-4-10(13)5-7-12)15-11(14)9(2)8-16;1-5(3-19)11(12)16-4-15-8-6-2-7-9(17-6)10(8)18-20(7,13)14;1-7(6-15)9(12)14-10(2)3-4-13-8(11)5-10;1-8(7-14)9(11)13-10(2)3-5-12-6-4-10;1-6(4-12)8(9)11-7-2-3-13-5-10-7/h8-13,21H,2-7H2,1H3;10-11,19H,2-9H2,1H3;6-11,19H,2-5H2,1H3;9,16H,3-8H2,1-2H3;5-10,19H,2-4H2,1H3;7,15H,3-6H2,1-2H3;8,14H,3-7H2,1-2H3;6-7,12H,2-5H2,1H3
InChIKeyAFYWGEULKLCGIM-UHFFFAOYSA-N
MW2164.88 g/mol
LogP11.36
Rot. Bonds32

About (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate

(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate (PubChem CID 157102920) has the molecular formula C92H146O35S11 and a molecular weight of 2164.88 g/mol. Its IUPAC name is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate.

Molecular Properties

Compound Name(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate
PubChem CID157102920
Molecular FormulaC92H146O35S11
Molecular Weight2164.88 g/mol
Exact Mass2162.66
IUPAC Name(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate
SMILESCC(CS)C(=O)OC1(C)CCOC(=O)C1.CC(CS)C(=O)OC1(C)CCOCC1.CC(CS)C(=O)OC1(C2CCC(=O)O2)CCCCC1.CC(CS)C(=O)OC1CCSCO1.CC(CS)C(=O)OCOC1C2CC3C(O2)C1OS3(=O)=O.CC(CS)C(=O)OCOC1C2CC3C1OS(=O)(=O)C3C2.CC(CS)C(=O)OCOC1C2CC3CC(C2)C(=O)OC1C3.CCC1(OC(=O)C(C)CS)CCC(=O)CC1
InChIInChI=1S/C15H22O5S.C14H22O4S.C12H18O6S2.C12H20O3S.C11H16O7S2.C10H16O4S.C10H18O3S.C8H14O3S2/c1-8(6-21)14(16)19-7-18-13-10-2-9-3-11(5-10)15(17)20-12(13)4-9;1-10(9-19)13(16)18-14(7-3-2-4-8-14)11-5-6-12(15)17-11;1-6(4-19)12(13)17-5-16-10-7-2-8-9(3-7)20(14,15)18-11(8)10;1-3-12(6-4-10(13)5-7-12)15-11(14)9(2)8-16;1-5(3-19)11(12)16-4-15-8-6-2-7-9(17-6)10(8)18-20(7,13)14;1-7(6-15)9(12)14-10(2)3-4-13-8(11)5-10;1-8(7-14)9(11)13-10(2)3-5-12-6-4-10;1-6(4-12)8(9)11-7-2-3-13-5-10-7/h8-13,21H,2-7H2,1H3;10-11,19H,2-9H2,1H3;6-11,19H,2-5H2,1H3;9,16H,3-8H2,1-2H3;5-10,19H,2-4H2,1H3;7,15H,3-6H2,1-2H3;8,14H,3-7H2,1-2H3;6-7,12H,2-5H2,1H3
InChIKeyAFYWGEULKLCGIM-UHFFFAOYSA-N
XLogP11.36
TPSA448.49 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds32
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002164.88
LogP ≤ 511.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate?
The IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate (CID 157102920) is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate.
What is the SMILES notation for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate?
The canonical SMILES for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate is CC(CS)C(=O)OC1(C)CCOC(=O)C1.CC(CS)C(=O)OC1(C)CCOCC1.CC(CS)C(=O)OC1(C2CCC(=O)O2)CCCCC1.CC(CS)C(=O)OC1CCSCO1.CC(CS)C(=O)OCOC1C2CC3C(O2)C1OS3(=O)=O.CC(CS)C(=O)OCOC1C2CC3C1OS(=O)(=O)C3C2.CC(CS)C(=O)OCOC1C2CC3CC(C2)C(=O)OC1C3.CCC1(OC(=O)C(C)CS)CCC(=O)CC1.
What is the InChIKey of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate?
The InChIKey is AFYWGEULKLCGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S.C14H22O4S.C12H18O6S2.C12H20O3S.C11H16O7S2.C10H16O4S.C10H18O3S.C8H14O3S2/c1-8(6-21)14(16)19-7-18-13-10-2-9-3-11(5-10)15(17)20-12(13)4-9;1-10(9-19)13(16)18-14(7-3-2-4-8-14)11-5-6-12(15)17-11;1-6(4-19)12(13)17-5-16-10-7-2-8-9(3-7)20(14,15)18-11(8)10;1-3-12(6-4-10(13)5-7-12)15-11(14)9(2)8-16;1-5(3-19)11(12)16-4-15-8-6-2-7-9(17-6)10(8)18-20(7,13)14;1-7(6-15)9(12)14-10(2)3-4-13-8(11)5-10;1-8(7-14)9(11)13-10(2)3-5-12-6-4-10;1-6(4-12)8(9)11-7-2-3-13-5-10-7/h8-13,21H,2-7H2,1H3;10-11,19H,2-9H2,1H3;6-11,19H,2-5H2,1H3;9,16H,3-8H2,1-2H3;5-10,19H,2-4H2,1H3;7,15H,3-6H2,1-2H3;8,14H,3-7H2,1-2H3;6-7,12H,2-5H2,1H3.
What are the key properties of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate?
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate has a molecular weight of 2164.88 g/mol, XLogP of 11.36, 32 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;(1-ethyl-4-oxocyclohexyl) 2-methyl-3-sulfanylpropanoate;(4-methyloxan-4-yl) 2-methyl-3-sulfanylpropanoate;(4-methyl-2-oxooxan-4-yl) 2-methyl-3-sulfanylpropanoate;1,3-oxathian-6-yl 2-methyl-3-sulfanylpropanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2-methyl-3-sulfanylpropanoate;[1-(5-oxooxolan-2-yl)cyclohexyl] 2-methyl-3-sulfanylpropanoate is sourced from PubChem (CID 157102920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).