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

C15H21NO6 — CID 20652205

IUPACmethyl 2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)NC(C)C)C2C1CC1OC12C
InChIInChI=1S/C15H21NO6/c1-7(2)16-14(18)21-13-11-8(5-10-15(11,3)22-10)9(6-20-13)12(17)19-4/h6-8,10-11,13H,5H2,1-4H3,(H,16,18)
InChIKeyKQCVNTZWXRMJFZ-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.33
Rot. Bonds3

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

methyl 2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (PubChem CID 20652205) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is methyl 2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
PubChem CID20652205
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Namemethyl 2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)NC(C)C)C2C1CC1OC12C
InChIInChI=1S/C15H21NO6/c1-7(2)16-14(18)21-13-11-8(5-10-15(11,3)22-10)9(6-20-13)12(17)19-4/h6-8,10-11,13H,5H2,1-4H3,(H,16,18)
InChIKeyKQCVNTZWXRMJFZ-UHFFFAOYSA-N
XLogP1.33
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.33
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The IUPAC name of methyl 2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (CID 20652205) is methyl 2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.
What is the SMILES notation for methyl 2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The canonical SMILES for methyl 2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is COC(=O)C1=COC(OC(=O)NC(C)C)C2C1CC1OC12C.
What is the InChIKey of methyl 2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
The InChIKey is KQCVNTZWXRMJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-7(2)16-14(18)21-13-11-8(5-10-15(11,3)22-10)9(6-20-13)12(17)19-4/h6-8,10-11,13H,5H2,1-4H3,(H,16,18).
What are the key properties of methyl 2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?
methyl 2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate has a molecular weight of 311.33 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-10-(propan-2-ylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is sourced from PubChem (CID 20652205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).