methyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate

C18H20O5 — CID 72945145

IUPACmethyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCOC(=O)C12C=CC(=O)C(O)=C1CC(CC/C=C(\C)C=O)=CC2
InChIInChI=1S/C18H20O5/c1-12(11-19)4-3-5-13-6-8-18(17(22)23-2)9-7-15(20)16(21)14(18)10-13/h4,6-7,9,11,21H,3,5,8,10H2,1-2H3/b12-4+
InChIKeyDAXHANUNZFARPB-UUILKARUSA-N
MW316.35 g/mol
LogP2.74
Rot. Bonds5

About methyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate

methyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (PubChem CID 72945145) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
PubChem CID72945145
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namemethyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCOC(=O)C12C=CC(=O)C(O)=C1CC(CC/C=C(\C)C=O)=CC2
InChIInChI=1S/C18H20O5/c1-12(11-19)4-3-5-13-6-8-18(17(22)23-2)9-7-15(20)16(21)14(18)10-13/h4,6-7,9,11,21H,3,5,8,10H2,1-2H3/b12-4+
InChIKeyDAXHANUNZFARPB-UUILKARUSA-N
XLogP2.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.74
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 (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
CID 15602227
(1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxo-pentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 3009628
Methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945342
Neobharangin
CID 56673601
Methyl 8-hydroxy-2-(4-methylpent-3-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945143
methyl 8-hydroxy-2-[(E)-5-hydroxy-4-methyl-pent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945144
methyl 8-hydroxy-3-methyl-4-[(E)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 76317263
2-[(2R,4aS)-6-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enoic acid
CID 137634360
(3R)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione
CID 53364008
Libertellenone G
CID 102339708
15-Hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione
CID 76024997
methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxo-but-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945344

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The IUPAC name of methyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (CID 72945145) is methyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is COC(=O)C12C=CC(=O)C(O)=C1CC(CC/C=C(\C)C=O)=CC2.
What is the InChIKey of methyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The InChIKey is DAXHANUNZFARPB-UUILKARUSA-N. The full InChI is InChI=1S/C18H20O5/c1-12(11-19)4-3-5-13-6-8-18(17(22)23-2)9-7-15(20)16(21)14(18)10-13/h4,6-7,9,11,21H,3,5,8,10H2,1-2H3/b12-4+.
What are the key properties of methyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
methyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is sourced from PubChem (CID 72945145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).