[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate

C18H27NO10S — CID 158436930

IUPAC[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)ONC(=O)CCOC(=O)OCOC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C18H27NO10S/c1-4-18(2,3)16(21)28-19-13(20)5-6-25-17(22)27-9-26-14-10-7-11-12(8-10)30(23,24)29-15(11)14/h10-12,14-15H,4-9H2,1-3H3,(H,19,20)
InChIKeyFUVKKQNHXLFETF-UHFFFAOYSA-N
MW449.48 g/mol
LogP1.02
Rot. Bonds8

About [3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate

[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate (PubChem CID 158436930) has the molecular formula C18H27NO10S and a molecular weight of 449.48 g/mol. Its IUPAC name is [3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate
PubChem CID158436930
Molecular FormulaC18H27NO10S
Molecular Weight449.48 g/mol
Exact Mass449.14
IUPAC Name[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)ONC(=O)CCOC(=O)OCOC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C18H27NO10S/c1-4-18(2,3)16(21)28-19-13(20)5-6-25-17(22)27-9-26-14-10-7-11-12(8-10)30(23,24)29-15(11)14/h10-12,14-15H,4-9H2,1-3H3,(H,19,20)
InChIKeyFUVKKQNHXLFETF-UHFFFAOYSA-N
XLogP1.02
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide
CID 162202640
N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide
CID 121380643
[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate
CID 121460789
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 91096944
(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 158189312
4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate
CID 89114082
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate
CID 126664112
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;bis([2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate)
CID 159382903
2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid
CID 118213392
2-(2,2-dimethylbutanoylsulfanyl)ethyl 2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetate;2-(2,2-dimethylbutanoylsulfanyl)ethyl 2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetate;(5,5-dioxo-4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[2-(2,2-dimethylbutanoylsulfanyl)acetyl]oxyacetate
CID 159266944
(2R)-2-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 58520277
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
CID 91417654

Frequently Asked Questions

What is the IUPAC name of [3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate?
The IUPAC name of [3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate (CID 158436930) is [3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate?
The canonical SMILES for [3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)ONC(=O)CCOC(=O)OCOC1C2CC3C1OS(=O)(=O)C3C2.
What is the InChIKey of [3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate?
The InChIKey is FUVKKQNHXLFETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO10S/c1-4-18(2,3)16(21)28-19-13(20)5-6-25-17(22)27-9-26-14-10-7-11-12(8-10)30(23,24)29-15(11)14/h10-12,14-15H,4-9H2,1-3H3,(H,19,20).
What are the key properties of [3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate?
[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate has a molecular weight of 449.48 g/mol, XLogP of 1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate is sourced from PubChem (CID 158436930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).