methyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate

C11H16O6 — CID 101055312

IUPACmethyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate
SMILESCOC(=O)C1=C(OC)OC2OC(C)OCCC12
InChIInChI=1S/C11H16O6/c1-6-15-5-4-7-8(9(12)13-2)11(14-3)17-10(7)16-6/h6-7,10H,4-5H2,1-3H3
InChIKeyQEYLOKJANSCXGX-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.77
Rot. Bonds2

About methyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate

methyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate (PubChem CID 101055312) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is methyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate
PubChem CID101055312
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namemethyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate
SMILESCOC(=O)C1=C(OC)OC2OC(C)OCCC12
InChIInChI=1S/C11H16O6/c1-6-15-5-4-7-8(9(12)13-2)11(14-3)17-10(7)16-6/h6-7,10H,4-5H2,1-3H3
InChIKeyQEYLOKJANSCXGX-UHFFFAOYSA-N
XLogP0.77
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate with MolForge

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Related Compounds

methyl (3aR,6aR)-5-methoxy-2-oxo-3a,6a-dihydro-3H-furo[2,3-b]furan-4-carboxylate
CID 57407493

Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate?
The IUPAC name of methyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate (CID 101055312) is methyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate.
What is the SMILES notation for methyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate?
The canonical SMILES for methyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate is COC(=O)C1=C(OC)OC2OC(C)OCCC12.
What is the InChIKey of methyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate?
The InChIKey is QEYLOKJANSCXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-6-15-5-4-7-8(9(12)13-2)11(14-3)17-10(7)16-6/h6-7,10H,4-5H2,1-3H3.
What are the key properties of methyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate?
methyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate has a molecular weight of 244.24 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-2-methyl-4,5,5a,8a-tetrahydrofuro[2,3-d][1,3]dioxepine-6-carboxylate is sourced from PubChem (CID 101055312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).