6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid

C13H19NO7S — CID 118070642

IUPAC6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid
SMILESC=CC(=O)NCC(=O)OC1C2CC(S(=O)O)C(O2)C1(C)OC
InChIInChI=1S/C13H19NO7S/c1-4-9(15)14-6-10(16)21-11-7-5-8(22(17)18)12(20-7)13(11,2)19-3/h4,7-8,11-12H,1,5-6H2,2-3H3,(H,14,15)(H,17,18)
InChIKeyZOKFIYMJOWZJJN-UHFFFAOYSA-N
MW333.36 g/mol
LogP-0.63
Rot. Bonds6

About 6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid

6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid (PubChem CID 118070642) has the molecular formula C13H19NO7S and a molecular weight of 333.36 g/mol. Its IUPAC name is 6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid.

Molecular Properties

Compound Name6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid
PubChem CID118070642
Molecular FormulaC13H19NO7S
Molecular Weight333.36 g/mol
Exact Mass333.09
IUPAC Name6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid
SMILESC=CC(=O)NCC(=O)OC1C2CC(S(=O)O)C(O2)C1(C)OC
InChIInChI=1S/C13H19NO7S/c1-4-9(15)14-6-10(16)21-11-7-5-8(22(17)18)12(20-7)13(11,2)19-3/h4,7-8,11-12H,1,5-6H2,2-3H3,(H,14,15)(H,17,18)
InChIKeyZOKFIYMJOWZJJN-UHFFFAOYSA-N
XLogP-0.63
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid with MolForge

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Related Compounds

(6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate
CID 58186182
ethene;N-(hydroxymethyl)prop-2-enamide
CID 88605914
(2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate
CID 58186112
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(prop-2-enoylamino)acetate
CID 58186168
N-(hydroxymethyl)prop-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 158465618
N-[3-[dimethoxy(methyl)silyl]propyl]prop-2-enamide
CID 23152140
[5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate
CID 58186194
6-methoxy-1-methyl-5-[2-(2-methylprop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinate
CID 118070623
N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide
CID 89037508
N-(hydroxymethyl)prop-2-enamide;oxiran-2-ylmethyl prop-2-enoate
CID 159926825
N-(2-amino-2-sulfonylethyl)prop-2-enamide
CID 87964760
chloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid
CID 6455007

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid?
The IUPAC name of 6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid (CID 118070642) is 6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid.
What is the SMILES notation for 6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid?
The canonical SMILES for 6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid is C=CC(=O)NCC(=O)OC1C2CC(S(=O)O)C(O2)C1(C)OC.
What is the InChIKey of 6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid?
The InChIKey is ZOKFIYMJOWZJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO7S/c1-4-9(15)14-6-10(16)21-11-7-5-8(22(17)18)12(20-7)13(11,2)19-3/h4,7-8,11-12H,1,5-6H2,2-3H3,(H,14,15)(H,17,18).
What are the key properties of 6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid?
6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid has a molecular weight of 333.36 g/mol, XLogP of -0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-6-methyl-5-[2-(prop-2-enoylamino)acetyl]oxy-7-oxabicyclo[2.2.1]heptane-2-sulfinic acid is sourced from PubChem (CID 118070642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).