dimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate

C15H18O5 — CID 12745755

IUPACdimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC2(C)C(=O)CCCC2=C1
InChIInChI=1S/C15H18O5/c1-15-8-11(14(18)20-3)10(13(17)19-2)7-9(15)5-4-6-12(15)16/h7H,4-6,8H2,1-3H3
InChIKeyYLXXBWGUODMGNT-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.72
Rot. Bonds2

About dimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate

dimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate (PubChem CID 12745755) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is dimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate
PubChem CID12745755
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namedimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC2(C)C(=O)CCCC2=C1
InChIInChI=1S/C15H18O5/c1-15-8-11(14(18)20-3)10(13(17)19-2)7-9(15)5-4-6-12(15)16/h7H,4-6,8H2,1-3H3
InChIKeyYLXXBWGUODMGNT-UHFFFAOYSA-N
XLogP1.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate?
The IUPAC name of dimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate (CID 12745755) is dimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)CC2(C)C(=O)CCCC2=C1.
What is the InChIKey of dimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate?
The InChIKey is YLXXBWGUODMGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-15-8-11(14(18)20-3)10(13(17)19-2)7-9(15)5-4-6-12(15)16/h7H,4-6,8H2,1-3H3.
What are the key properties of dimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate?
dimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8a-methyl-8-oxo-1,5,6,7-tetrahydronaphthalene-2,3-dicarboxylate is sourced from PubChem (CID 12745755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).