methyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate

C15H20O5 — CID 11265967

IUPACmethyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)C(OC)(OC)[C@@H]2CC(C)=CC[C@H]12
InChIInChI=1S/C15H20O5/c1-9-5-6-10-11(14(17)18-2)8-13(16)15(19-3,20-4)12(10)7-9/h5,8,10,12H,6-7H2,1-4H3/t10-,12-/m1/s1
InChIKeyKCEXFFIFLKYKLD-ZYHUDNBSSA-N
MW280.32 g/mol
LogP1.63
Rot. Bonds3

About methyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate

methyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate (PubChem CID 11265967) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate
PubChem CID11265967
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namemethyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)C(OC)(OC)[C@@H]2CC(C)=CC[C@H]12
InChIInChI=1S/C15H20O5/c1-9-5-6-10-11(14(17)18-2)8-13(16)15(19-3,20-4)12(10)7-9/h5,8,10,12H,6-7H2,1-4H3/t10-,12-/m1/s1
InChIKeyKCEXFFIFLKYKLD-ZYHUDNBSSA-N
XLogP1.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione
CID 138965416
methyl (4aR,8aS)-4,4-dimethoxy-7-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate
CID 11150188
dimethyl (1R,4R)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 101401931
methyl (4aR,8S,8aS)-8-acetyloxy-4,4-dimethoxy-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate
CID 101941043
methyl (4R,6S)-4-ethoxy-6-(1,1,2-trimethoxy-2-oxoethyl)cyclohexene-1-carboxylate
CID 11404292
dimethyl (1R,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11551092
methyl (1R,4R,8S,12S)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate
CID 11558007
methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate
CID 11608838
dimethyl (1S,4R)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11645251
dimethyl (1R,4S)-7,7-dimethoxy-5-methyl-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11652498
methyl (1S,4R)-8,8-dimethoxy-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 25229517
methyl (1S,4R)-5,5-dimethoxy-6-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 25229519

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate (CID 11265967) is methyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate is COC(=O)C1=CC(=O)C(OC)(OC)[C@@H]2CC(C)=CC[C@H]12.
What is the InChIKey of methyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate?
The InChIKey is KCEXFFIFLKYKLD-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H20O5/c1-9-5-6-10-11(14(17)18-2)8-13(16)15(19-3,20-4)12(10)7-9/h5,8,10,12H,6-7H2,1-4H3/t10-,12-/m1/s1.
What are the key properties of methyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate?
methyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,8aS)-4,4-dimethoxy-6-methyl-3-oxo-4a,5,8,8a-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 11265967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).