methyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C13H16O4 — CID 11424875

IUPACmethyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1CCC2=CC(=O)C=CC2(OC)C1
InChIInChI=1S/C13H16O4/c1-16-12(15)9-3-4-10-7-11(14)5-6-13(10,8-9)17-2/h5-7,9H,3-4,8H2,1-2H3
InChIKeyPQSQDNMHLZRKGZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.41
Rot. Bonds2

About methyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate

methyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 11424875) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID11424875
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1CCC2=CC(=O)C=CC2(OC)C1
InChIInChI=1S/C13H16O4/c1-16-12(15)9-3-4-10-7-11(14)5-6-13(10,8-9)17-2/h5-7,9H,3-4,8H2,1-2H3
InChIKeyPQSQDNMHLZRKGZ-UHFFFAOYSA-N
XLogP1.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4,7-dimethyl-3,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 101552710
[(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate
CID 138982807
O4-tert-butyl O1-methyl (3S,4R)-3-methylcyclohexene-1,4-dicarboxylate
CID 155934398
methyl 2-[(1S,4R,4aS)-4-methyl-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]prop-2-enoate
CID 11770770
Dimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate
CID 14611178
methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate
CID 162909808
Methyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate
CID 21488848
Methyl bicyclo[3.3.1]non-2-ene-2-carboxylate
CID 71364560
(1-Methylcyclohexyl) 4-methylcyclohexene-1-carboxylate
CID 150894528
7-O-tert-butyl 2-O-ethyl bicyclo[3.3.1]non-2-ene-2,7-dicarboxylate
CID 154310575
methyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclohexane-1-carboxylate
CID 155188451
methyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate
CID 10682015

Frequently Asked Questions

What is the IUPAC name of methyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 11424875) is methyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate is COC(=O)C1CCC2=CC(=O)C=CC2(OC)C1.
What is the InChIKey of methyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is PQSQDNMHLZRKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-16-12(15)9-3-4-10-7-11(14)5-6-13(10,8-9)17-2/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of methyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
methyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 11424875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).