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

C13H17NO6 — CID 54494028

IUPACmethyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCNC(=O)OC1OC=C(C(=O)OC)C2CC3O[C@]3(C)C12
InChIInChI=1S/C13H17NO6/c1-13-8(20-13)4-6-7(10(15)17-3)5-18-11(9(6)13)19-12(16)14-2/h5-6,8-9,11H,4H2,1-3H3,(H,14,16)/t6?,8?,9?,11?,13-/m0/s1
InChIKeyXXUMNXXIAKUUDY-YRGOFSBCSA-N
MW283.28 g/mol
LogP0.55
Rot. Bonds2

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

methyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (PubChem CID 54494028) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
PubChem CID54494028
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Namemethyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCNC(=O)OC1OC=C(C(=O)OC)C2CC3O[C@]3(C)C12
InChIInChI=1S/C13H17NO6/c1-13-8(20-13)4-6-7(10(15)17-3)5-18-11(9(6)13)19-12(16)14-2/h5-6,8-9,11H,4H2,1-3H3,(H,14,16)/t6?,8?,9?,11?,13-/m0/s1
InChIKeyXXUMNXXIAKUUDY-YRGOFSBCSA-N
XLogP0.55
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2R,4S,6S,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 56988668
methyl (2R)-2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 54007803
[7-(ethylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
CID 20652207
methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 154093778
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
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
[(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
3,7-dimethylocta-2,6-dienyl (1R,2R,4S,6S,10S)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 57264392
methyl (7R)-1-(methylcarbamoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-carboxylate
CID 54444248
10-(methylcarbamoyloxy)-2-(methylcarbamoyloxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
CID 19360390
(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)-2-hexyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
CID 158414648

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The IUPAC name of methyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (CID 54494028) is methyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.
What is the SMILES notation for methyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The canonical SMILES for methyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is CNC(=O)OC1OC=C(C(=O)OC)C2CC3O[C@]3(C)C12.
What is the InChIKey of methyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The InChIKey is XXUMNXXIAKUUDY-YRGOFSBCSA-N. The full InChI is InChI=1S/C13H17NO6/c1-13-8(20-13)4-6-7(10(15)17-3)5-18-11(9(6)13)19-12(16)14-2/h5-6,8-9,11H,4H2,1-3H3,(H,14,16)/t6?,8?,9?,11?,13-/m0/s1.
What are the key properties of methyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
methyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate has a molecular weight of 283.28 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is sourced from PubChem (CID 54494028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).