dimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate

C16H18O6 — CID 11044972

IUPACdimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=COC=C1CCCC(=O)CC2
InChIInChI=1S/C16H18O6/c1-20-15(18)13-10-4-3-5-12(17)7-6-11(9-22-8-10)14(13)16(19)21-2/h8-9H,3-7H2,1-2H3
InChIKeyFFJINJSQFJKTFF-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.96
Rot. Bonds2

About dimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate

dimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate (PubChem CID 11044972) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is dimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate
PubChem CID11044972
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Namedimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2=COC=C1CCCC(=O)CC2
InChIInChI=1S/C16H18O6/c1-20-15(18)13-10-4-3-5-12(17)7-6-11(9-22-8-10)14(13)16(19)21-2/h8-9H,3-7H2,1-2H3
InChIKeyFFJINJSQFJKTFF-UHFFFAOYSA-N
XLogP1.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate with MolForge

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Related Compounds

3-Hexyl-4-methoxy-6-pentylpyran-2-one
CID 24795380
15-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-benzo[c][1]oxacyclododecine-1,12,13-trione
CID 139587163
Diethyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate
CID 12679430
Methyl 3,6-hexanooxepin-4-carboxylate
CID 13417515
Diethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate
CID 13542604
Dimethyl 11-oxabicyclo[7.3.2]tetradeca-1(12),9,13-triene-13,14-dicarboxylate
CID 13660115
methyl 7-methoxy-8-oxo-2,3-dihydro-1H-azulene-4-carboxylate
CID 15642659
Ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate
CID 15642660
Ethyl 2-methyl-6-oxo-4-pentylpyran-3-carboxylate
CID 101410529
ethyl 2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]cyclopentene-1-carboxylate
CID 102123002
Methyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate
CID 54685703
13-Oxabicyclo[9.3.1]pentadeca-1(14),11(15)-diene-3,12-dione
CID 10799699

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate?
The IUPAC name of dimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate (CID 11044972) is dimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate.
What is the SMILES notation for dimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate?
The canonical SMILES for dimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2=COC=C1CCCC(=O)CC2.
What is the InChIKey of dimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate?
The InChIKey is FFJINJSQFJKTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-20-15(18)13-10-4-3-5-12(17)7-6-11(9-22-8-10)14(13)16(19)21-2/h8-9H,3-7H2,1-2H3.
What are the key properties of dimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate?
dimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate has a molecular weight of 306.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-oxo-10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12,13-dicarboxylate is sourced from PubChem (CID 11044972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).