furan-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

C17H19NO7 — CID 54300216

IUPACfuran-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)OCc2ccco2)[C@H]2C[C@@H]3O[C@]3(C)[C@@H]12
InChIInChI=1S/C17H19NO7/c1-17-12(25-17)6-10-11(14(19)22-7-9-4-3-5-21-9)8-23-15(13(10)17)24-16(20)18-2/h3-5,8,10,12-13,15H,6-7H2,1-2H3,(H,18,20)/t10-,12+,13-,15+,17+/m1/s1
InChIKeySDQYVZIONBYKTR-JMQDMHAUSA-N
MW349.34 g/mol
LogP1.71
Rot. Bonds4

About furan-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

furan-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (PubChem CID 54300216) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is furan-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.

Molecular Properties

Compound Namefuran-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
PubChem CID54300216
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Namefuran-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)OCc2ccco2)[C@H]2C[C@@H]3O[C@]3(C)[C@@H]12
InChIInChI=1S/C17H19NO7/c1-17-12(25-17)6-10-11(14(19)22-7-9-4-3-5-21-9)8-23-15(13(10)17)24-16(20)18-2/h3-5,8,10,12-13,15H,6-7H2,1-2H3,(H,18,20)/t10-,12+,13-,15+,17+/m1/s1
InChIKeySDQYVZIONBYKTR-JMQDMHAUSA-N
XLogP1.71
TPSA99.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze furan-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate with MolForge

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Related Compounds

[7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
CID 20652207
(1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
CID 18397312
[(1R,2R,4S,6S,10S)-7-methoxycarbonyl-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] morpholine-4-carboxylate
CID 57193503
furan-2-ylmethyl 2-(methylamino)acetate
CID 70320956
furan-2-ylmethyl 2-methoxyacetate
CID 134852986
1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate
CID 20836745
furan-2-ylmethyl 4-(methoxycarbonylamino)butanoate
CID 164839099
1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 158095708
[2-(furan-2-ylmethoxymethyl)phenyl] N-methylcarbamate
CID 54506260
trans-furan-2-ylmethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 57264655
furan-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate
CID 53092802
furan-2-ylmethyl 4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 7098385

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The IUPAC name of furan-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (CID 54300216) is furan-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.
What is the SMILES notation for furan-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The canonical SMILES for furan-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is CNC(=O)O[C@@H]1OC=C(C(=O)OCc2ccco2)[C@H]2C[C@@H]3O[C@]3(C)[C@@H]12.
What is the InChIKey of furan-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The InChIKey is SDQYVZIONBYKTR-JMQDMHAUSA-N. The full InChI is InChI=1S/C17H19NO7/c1-17-12(25-17)6-10-11(14(19)22-7-9-4-3-5-21-9)8-23-15(13(10)17)24-16(20)18-2/h3-5,8,10,12-13,15H,6-7H2,1-2H3,(H,18,20)/t10-,12+,13-,15+,17+/m1/s1.
What are the key properties of furan-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
furan-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl (1S,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is sourced from PubChem (CID 54300216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).