methyl 3-oxo-5,6,7,8-tetrahydro-1H-isochromene-8a-carboxylate

C11H14O4 — CID 121224031

IUPACmethyl 3-oxo-5,6,7,8-tetrahydro-1H-isochromene-8a-carboxylate
SMILESCOC(=O)C12CCCCC1=CC(=O)OC2
InChIInChI=1S/C11H14O4/c1-14-10(13)11-5-3-2-4-8(11)6-9(12)15-7-11/h6H,2-5,7H2,1H3
InChIKeyAMAWHXFQAGGMPE-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.20
Rot. Bonds1

About methyl 3-oxo-5,6,7,8-tetrahydro-1H-isochromene-8a-carboxylate

methyl 3-oxo-5,6,7,8-tetrahydro-1H-isochromene-8a-carboxylate (PubChem CID 121224031) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 3-oxo-5,6,7,8-tetrahydro-1H-isochromene-8a-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-5,6,7,8-tetrahydro-1H-isochromene-8a-carboxylate
PubChem CID121224031
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl 3-oxo-5,6,7,8-tetrahydro-1H-isochromene-8a-carboxylate
SMILESCOC(=O)C12CCCCC1=CC(=O)OC2
InChIInChI=1S/C11H14O4/c1-14-10(13)11-5-3-2-4-8(11)6-9(12)15-7-11/h6H,2-5,7H2,1H3
InChIKeyAMAWHXFQAGGMPE-UHFFFAOYSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
CID 134135331
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134155473
Dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate
CID 11027218
tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate
CID 24862298
3-Oxopropyl 3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate
CID 44156176
dimethyl 3-oxo-5,7-dihydro-1H-isochromene-6,6-dicarboxylate
CID 101670032
3-oxopropyl (3S)-3-methyl-3-(3-oxopropyl)cyclohexene-1-carboxylate
CID 102165535
3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate
CID 102297114
dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate
CID 134982475
Dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate
CID 134982627
dimethyl (7Z)-8-butyl-7-(1-methoxy-1-oxohexan-2-ylidene)-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate
CID 134982638
diethyl 6-oxo-4-pentyl-2H-pyran-3,3-dicarboxylate
CID 135002729

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-5,6,7,8-tetrahydro-1H-isochromene-8a-carboxylate?
The IUPAC name of methyl 3-oxo-5,6,7,8-tetrahydro-1H-isochromene-8a-carboxylate (CID 121224031) is methyl 3-oxo-5,6,7,8-tetrahydro-1H-isochromene-8a-carboxylate.
What is the SMILES notation for methyl 3-oxo-5,6,7,8-tetrahydro-1H-isochromene-8a-carboxylate?
The canonical SMILES for methyl 3-oxo-5,6,7,8-tetrahydro-1H-isochromene-8a-carboxylate is COC(=O)C12CCCCC1=CC(=O)OC2.
What is the InChIKey of methyl 3-oxo-5,6,7,8-tetrahydro-1H-isochromene-8a-carboxylate?
The InChIKey is AMAWHXFQAGGMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-14-10(13)11-5-3-2-4-8(11)6-9(12)15-7-11/h6H,2-5,7H2,1H3.
What are the key properties of methyl 3-oxo-5,6,7,8-tetrahydro-1H-isochromene-8a-carboxylate?
methyl 3-oxo-5,6,7,8-tetrahydro-1H-isochromene-8a-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-5,6,7,8-tetrahydro-1H-isochromene-8a-carboxylate is sourced from PubChem (CID 121224031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).