[8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate

C18H27NO7S — CID 59349905

IUPAC[8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate
SMILES[H]/N=C(/OC12CC3CC(OC(=O)C(C)(C)CC)(CC(C1)C(=O)O3)C2)S(C)(=O)=O
InChIInChI=1S/C18H27NO7S/c1-5-16(2,3)14(21)25-17-6-11-7-18(10-17,26-15(19)27(4,22)23)9-12(8-17)24-13(11)20/h11-12,19H,5-10H2,1-4H3/b19-15-
InChIKeyMCULDFTYRGIQTI-CYVLTUHYSA-N
MW401.48 g/mol
LogP1.96
Rot. Bonds4

About [8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate

[8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate (PubChem CID 59349905) has the molecular formula C18H27NO7S and a molecular weight of 401.48 g/mol. Its IUPAC name is [8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate
PubChem CID59349905
Molecular FormulaC18H27NO7S
Molecular Weight401.48 g/mol
Exact Mass401.15
IUPAC Name[8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate
SMILES[H]/N=C(/OC12CC3CC(OC(=O)C(C)(C)CC)(CC(C1)C(=O)O3)C2)S(C)(=O)=O
InChIInChI=1S/C18H27NO7S/c1-5-16(2,3)14(21)25-17-6-11-7-18(10-17,26-15(19)27(4,22)23)9-12(8-17)24-13(11)20/h11-12,19H,5-10H2,1-4H3/b19-15-
InChIKeyMCULDFTYRGIQTI-CYVLTUHYSA-N
XLogP1.96
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate (CID 59349905) is [8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate is [H]/N=C(/OC12CC3CC(OC(=O)C(C)(C)CC)(CC(C1)C(=O)O3)C2)S(C)(=O)=O.
What is the InChIKey of [8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate?
The InChIKey is MCULDFTYRGIQTI-CYVLTUHYSA-N. The full InChI is InChI=1S/C18H27NO7S/c1-5-16(2,3)14(21)25-17-6-11-7-18(10-17,26-15(19)27(4,22)23)9-12(8-17)24-13(11)20/h11-12,19H,5-10H2,1-4H3/b19-15-.
What are the key properties of [8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate?
[8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate has a molecular weight of 401.48 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(C-methylsulfonylcarbonimidoyl)oxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59349905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).