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

C18H22O5 — CID 72945144

IUPACmethyl 8-hydroxy-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCOC(=O)C12C=CC(=O)C(O)=C1CC(CC/C=C(\C)CO)=CC2
InChIInChI=1S/C18H22O5/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/h4,6-7,9,19,21H,3,5,8,10-11H2,1-2H3/b12-4+
InChIKeyDYWUBCAAXVGGJK-UUILKARUSA-N
MW318.37 g/mol
LogP2.54
Rot. Bonds5

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

methyl 8-hydroxy-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (PubChem CID 72945144) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 8-hydroxy-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
PubChem CID72945144
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Namemethyl 8-hydroxy-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCOC(=O)C12C=CC(=O)C(O)=C1CC(CC/C=C(\C)CO)=CC2
InChIInChI=1S/C18H22O5/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/h4,6-7,9,19,21H,3,5,8,10-11H2,1-2H3/b12-4+
InChIKeyDYWUBCAAXVGGJK-UUILKARUSA-N
XLogP2.54
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 52943704
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-hydroxy-4-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 76310035
2-[(2R,4aS)-6-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enoic acid
CID 137634360
2-[(2R,4aS,6S)-6-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
CID 137643780
4-[2-[(6R,8aR)-4,6-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 162663773
Dendryphiellin C
CID 10947930
[(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6R)-8-hydroxy-6-methylocta-2,4-dienoate
CID 13963189
[(1R,2S,7R,8aR)-7-hydroxy-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (2E,4E,6R)-6-hydroxy-6-methylocta-2,4-dienoate
CID 14335778
Dendryphiellin D
CID 14335781
Dendryphiellin A1
CID 21773177

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The IUPAC name of methyl 8-hydroxy-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (CID 72945144) is methyl 8-hydroxy-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl 8-hydroxy-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is COC(=O)C12C=CC(=O)C(O)=C1CC(CC/C=C(\C)CO)=CC2.
What is the InChIKey of methyl 8-hydroxy-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The InChIKey is DYWUBCAAXVGGJK-UUILKARUSA-N. The full InChI is InChI=1S/C18H22O5/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/h4,6-7,9,19,21H,3,5,8,10-11H2,1-2H3/b12-4+.
What are the key properties of methyl 8-hydroxy-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
methyl 8-hydroxy-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-2-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is sourced from PubChem (CID 72945144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).