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

C18H22O5 — CID 72945343

IUPACmethyl 8-hydroxy-4-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCOC(=O)C12C=CC(=O)C(O)=C1CC=C(C)C2C/C=C(/C)CO
InChIInChI=1S/C18H22O5/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/h4-5,8-9,13,19,21H,6-7,10H2,1-3H3/b11-4-
InChIKeyZJSAEWCRECWWPU-WCIBSUBMSA-N
MW318.37 g/mol
LogP2.39
Rot. Bonds4

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

methyl 8-hydroxy-4-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (PubChem CID 72945343) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 8-hydroxy-4-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-4-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
PubChem CID72945343
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Namemethyl 8-hydroxy-4-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCOC(=O)C12C=CC(=O)C(O)=C1CC=C(C)C2C/C=C(/C)CO
InChIInChI=1S/C18H22O5/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/h4-5,8-9,13,19,21H,6-7,10H2,1-3H3/b11-4-
InChIKeyZJSAEWCRECWWPU-WCIBSUBMSA-N
XLogP2.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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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-[(E)-5-hydroxy-4-methyl-pent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945144
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
Septeremophilane E
CID 162679343
Septeremophilane D
CID 170988807
methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxo-but-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945344
methyl 2-[(8S,8aS)-3,5-dihydroxy-8,8a-dimethyl-6-oxo-7,8-dihydronaphthalen-2-yl]propanoate
CID 67615614
(2Z,4E)-5-(5-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
CID 118225409
Butanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one
CID 158069672
ethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 10958056

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-4-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The IUPAC name of methyl 8-hydroxy-4-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (CID 72945343) is methyl 8-hydroxy-4-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-4-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl 8-hydroxy-4-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is COC(=O)C12C=CC(=O)C(O)=C1CC=C(C)C2C/C=C(/C)CO.
What is the InChIKey of methyl 8-hydroxy-4-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The InChIKey is ZJSAEWCRECWWPU-WCIBSUBMSA-N. The full InChI is InChI=1S/C18H22O5/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/h4-5,8-9,13,19,21H,6-7,10H2,1-3H3/b11-4-.
What are the key properties of methyl 8-hydroxy-4-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
methyl 8-hydroxy-4-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-4-[(Z)-4-hydroxy-3-methylbut-2-enyl]-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is sourced from PubChem (CID 72945343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).