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

C15H19NO9 — CID 57169203

IUPACmethyl (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)OC)[C@H]2C[C@@H]3O[C@@]3(COC(=O)OC)[C@H]12
InChIInChI=1S/C15H19NO9/c1-16-13(18)24-12-10-7(8(5-22-12)11(17)20-2)4-9-15(10,25-9)6-23-14(19)21-3/h5,7,9-10,12H,4,6H2,1-3H3,(H,16,18)/t7-,9+,10+,12+,15-/m1/s1
InChIKeyCGZDDIFZHSOGHO-LTMYSNNFSA-N
MW357.32 g/mol
LogP0.31
Rot. Bonds4

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

methyl (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (PubChem CID 57169203) has the molecular formula C15H19NO9 and a molecular weight of 357.32 g/mol. Its IUPAC name is methyl (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
PubChem CID57169203
Molecular FormulaC15H19NO9
Molecular Weight357.32 g/mol
Exact Mass357.11
IUPAC Namemethyl (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)OC)[C@H]2C[C@@H]3O[C@@]3(COC(=O)OC)[C@H]12
InChIInChI=1S/C15H19NO9/c1-16-13(18)24-12-10-7(8(5-22-12)11(17)20-2)4-9-15(10,25-9)6-23-14(19)21-3/h5,7,9-10,12H,4,6H2,1-3H3,(H,16,18)/t7-,9+,10+,12+,15-/m1/s1
InChIKeyCGZDDIFZHSOGHO-LTMYSNNFSA-N
XLogP0.31
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The IUPAC name of methyl (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (CID 57169203) is methyl (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The canonical SMILES for methyl (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-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)OC)[C@H]2C[C@@H]3O[C@@]3(COC(=O)OC)[C@H]12.
What is the InChIKey of methyl (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The InChIKey is CGZDDIFZHSOGHO-LTMYSNNFSA-N. The full InChI is InChI=1S/C15H19NO9/c1-16-13(18)24-12-10-7(8(5-22-12)11(17)20-2)4-9-15(10,25-9)6-23-14(19)21-3/h5,7,9-10,12H,4,6H2,1-3H3,(H,16,18)/t7-,9+,10+,12+,15-/m1/s1.
What are the key properties of methyl (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
methyl (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate has a molecular weight of 357.32 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is sourced from PubChem (CID 57169203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).