(methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate

C12H17NO5S — CID 88990260

IUPAC(methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate
SMILESCONSOC(=O)C12CC3CC(C1)OC(=O)C(C3)C2
InChIInChI=1S/C12H17NO5S/c1-16-13-19-18-11(15)12-4-7-2-8(5-12)10(14)17-9(3-7)6-12/h7-9,13H,2-6H2,1H3
InChIKeyMKSUOXGORPLJPQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.37
Rot. Bonds4

About (methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate

(methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate (PubChem CID 88990260) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is (methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate.

Molecular Properties

Compound Name(methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate
PubChem CID88990260
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name(methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate
SMILESCONSOC(=O)C12CC3CC(C1)OC(=O)C(C3)C2
InChIInChI=1S/C12H17NO5S/c1-16-13-19-18-11(15)12-4-7-2-8(5-12)10(14)17-9(3-7)6-12/h7-9,13H,2-6H2,1H3
InChIKeyMKSUOXGORPLJPQ-UHFFFAOYSA-N
XLogP1.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1,1,1-trifluoro-2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropan-2-yl] 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 121355182
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate
CID 88899734
1-[2-(3-oxobut-1-en-2-yloxy)ethoxy]-4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 141244264
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2,2-dimethylbutanoate
CID 90180567
9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one
CID 59832837
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate
CID 90180568
[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
CID 159786177
8-amino-8-methyl-5-oxatricyclo[4.4.1.13,9]dodecan-4-one
CID 167249898
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate
CID 168744069
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate
CID 88899775
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 134171363

Frequently Asked Questions

What is the IUPAC name of (methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate?
The IUPAC name of (methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate (CID 88990260) is (methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate.
What is the SMILES notation for (methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate?
The canonical SMILES for (methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate is CONSOC(=O)C12CC3CC(C1)OC(=O)C(C3)C2.
What is the InChIKey of (methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate?
The InChIKey is MKSUOXGORPLJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-16-13-19-18-11(15)12-4-7-2-8(5-12)10(14)17-9(3-7)6-12/h7-9,13H,2-6H2,1H3.
What are the key properties of (methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate?
(methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (methoxyamino)sulfanyl 5-oxo-4-oxatricyclo[4.3.1.13,8]undecane-1-carboxylate is sourced from PubChem (CID 88990260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).