methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate

C18H20O5 — CID 72945344

IUPACmethyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCOC(=O)C12C=CC(=O)C(O)=C1CC=C(C)C2C/C=C(/C)C=O
InChIInChI=1S/C18H20O5/c1-11(10-19)4-6-13-12(2)5-7-14-16(21)15(20)8-9-18(13,14)17(22)23-3/h4-5,8-10,13,21H,6-7H2,1-3H3/b11-4-
InChIKeyRAUJCVKRKJTBPY-WCIBSUBMSA-N
MW316.35 g/mol
LogP2.60
Rot. Bonds4

About methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate

methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (PubChem CID 72945344) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
PubChem CID72945344
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namemethyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCOC(=O)C12C=CC(=O)C(O)=C1CC=C(C)C2C/C=C(/C)C=O
InChIInChI=1S/C18H20O5/c1-11(10-19)4-6-13-12(2)5-7-14-16(21)15(20)8-9-18(13,14)17(22)23-3/h4-5,8-10,13,21H,6-7H2,1-3H3/b11-4-
InChIKeyRAUJCVKRKJTBPY-WCIBSUBMSA-N
XLogP2.60
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945342
Methyl 8-hydroxy-2-(4-methylpent-3-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945143
methyl 8-hydroxy-2-[(E)-4-methyl-5-oxo-pent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945145
Methyl 8-acetoxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945345
methyl 8-hydroxy-4-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 76310035
methyl 8-hydroxy-3-methyl-4-[(E)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 76317263
methyl 8-hydroxy-4-[(Z)-4-hydroxy-3-methyl-but-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945343
Ethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 10858266
ethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 10871347
ethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 10958056
Octyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 10958944
Methyl 8-hydroxy-2-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 11276369

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The IUPAC name of methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (CID 72945344) is methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is COC(=O)C12C=CC(=O)C(O)=C1CC=C(C)C2C/C=C(/C)C=O.
What is the InChIKey of methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The InChIKey is RAUJCVKRKJTBPY-WCIBSUBMSA-N. The full InChI is InChI=1S/C18H20O5/c1-11(10-19)4-6-13-12(2)5-7-14-16(21)15(20)8-9-18(13,14)17(22)23-3/h4-5,8-10,13,21H,6-7H2,1-3H3/b11-4-.
What are the key properties of methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is sourced from PubChem (CID 72945344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).