2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate

C18H29NO7S — CID 157334138

IUPAC2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)OC1C2OS(=O)(=O)C3CC1C(C)(C)C23
InChIInChI=1S/C18H29NO7S/c1-6-17(2,3)15(20)24-8-7-19-16(21)25-13-10-9-11-12(18(10,4)5)14(13)26-27(11,22)23/h10-14H,6-9H2,1-5H3,(H,19,21)
InChIKeySCLHQRSRYZJBJC-UHFFFAOYSA-N
MW403.50 g/mol
LogP1.83
Rot. Bonds6

About 2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate

2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate (PubChem CID 157334138) has the molecular formula C18H29NO7S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
PubChem CID157334138
Molecular FormulaC18H29NO7S
Molecular Weight403.50 g/mol
Exact Mass403.17
IUPAC Name2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)OC1C2OS(=O)(=O)C3CC1C(C)(C)C23
InChIInChI=1S/C18H29NO7S/c1-6-17(2,3)15(20)24-8-7-19-16(21)25-13-10-9-11-12(18(10,4)5)14(13)26-27(11,22)23/h10-14H,6-9H2,1-5H3,(H,19,21)
InChIKeySCLHQRSRYZJBJC-UHFFFAOYSA-N
XLogP1.83
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 59623413
2-[[2-[(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl 2,2-dimethylbutanoate
CID 147937762
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
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
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 159584098
3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid
CID 20761298
2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 58695547
[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxycarbonyloxy]propanoylamino] 2,2-dimethylbutanoate
CID 158436930
2-[2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]amino]ethyl prop-2-enoate;2-[2-[(2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate;2-[2-[(1,2,3,8-tetramethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]acetyl]oxyethyl 2-methylprop-2-enoate
CID 161392139
[2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate
CID 58226155

Frequently Asked Questions

What is the IUPAC name of 2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate (CID 157334138) is 2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNC(=O)OC1C2OS(=O)(=O)C3CC1C(C)(C)C23.
What is the InChIKey of 2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate?
The InChIKey is SCLHQRSRYZJBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO7S/c1-6-17(2,3)15(20)24-8-7-19-16(21)25-13-10-9-11-12(18(10,4)5)14(13)26-27(11,22)23/h10-14H,6-9H2,1-5H3,(H,19,21).
What are the key properties of 2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate?
2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate has a molecular weight of 403.50 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8,8-dimethyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157334138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).