4-[2-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)acetyl]oxy-3-methylbut-3-enoic acid

C18H18O8 — CID 162946886

IUPAC4-[2-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)acetyl]oxy-3-methylbut-3-enoic acid
SMILESCOc1cc2oc(C)cc(=O)c2c(O)c1CC(=O)OC=C(C)CC(=O)O
InChIInChI=1S/C18H18O8/c1-9(4-15(20)21)8-25-16(22)6-11-13(24-3)7-14-17(18(11)23)12(19)5-10(2)26-14/h5,7-8,23H,4,6H2,1-3H3,(H,20,21)
InChIKeyPJHXBFWHRDYLAH-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.28
Rot. Bonds6

About 4-[2-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)acetyl]oxy-3-methylbut-3-enoic acid

4-[2-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)acetyl]oxy-3-methylbut-3-enoic acid (PubChem CID 162946886) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is 4-[2-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)acetyl]oxy-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name4-[2-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)acetyl]oxy-3-methylbut-3-enoic acid
PubChem CID162946886
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name4-[2-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)acetyl]oxy-3-methylbut-3-enoic acid
SMILESCOc1cc2oc(C)cc(=O)c2c(O)c1CC(=O)OC=C(C)CC(=O)O
InChIInChI=1S/C18H18O8/c1-9(4-15(20)21)8-25-16(22)6-11-13(24-3)7-14-17(18(11)23)12(19)5-10(2)26-14/h5,7-8,23H,4,6H2,1-3H3,(H,20,21)
InChIKeyPJHXBFWHRDYLAH-UHFFFAOYSA-N
XLogP2.28
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

5,6-dihydroxy-7-methoxy-2-methylchromen-4-one
CID 52918156
5-hydroxy-6-(5-hydroxy-2-methyl-3-oxohexyl)-7-methoxy-2-methylchromen-4-one
CID 139586252
5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one
CID 70682745
5-hydroxy-2-methyl-6,7-bis(prop-2-enoxy)chromen-4-one
CID 53321196
5-hydroxy-2,6-dimethylchromen-4-one
CID 170989896
5,7-dihydroxy-2,6-dimethylchromen-4-one
CID 5036604
5,8-dihydroxy-7-methoxy-2-methylchromen-4-one
CID 75361247
methyl 2-(5-hydroxy-7-methoxy-4-oxo-2-phenylchromen-6-yl)oxyacetate
CID 141463684
[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate
CID 5315865
5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one
CID 163020135
2-[(1E,3Z,5Z)-3,4-dimethoxyhepta-1,3,5-trienyl]-5-hydroxy-6,7-dimethoxychromen-4-one
CID 144525991
5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
CID 21147603

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)acetyl]oxy-3-methylbut-3-enoic acid?
The IUPAC name of 4-[2-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)acetyl]oxy-3-methylbut-3-enoic acid (CID 162946886) is 4-[2-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)acetyl]oxy-3-methylbut-3-enoic acid.
What is the SMILES notation for 4-[2-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)acetyl]oxy-3-methylbut-3-enoic acid?
The canonical SMILES for 4-[2-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)acetyl]oxy-3-methylbut-3-enoic acid is COc1cc2oc(C)cc(=O)c2c(O)c1CC(=O)OC=C(C)CC(=O)O.
What is the InChIKey of 4-[2-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)acetyl]oxy-3-methylbut-3-enoic acid?
The InChIKey is PJHXBFWHRDYLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O8/c1-9(4-15(20)21)8-25-16(22)6-11-13(24-3)7-14-17(18(11)23)12(19)5-10(2)26-14/h5,7-8,23H,4,6H2,1-3H3,(H,20,21).
What are the key properties of 4-[2-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)acetyl]oxy-3-methylbut-3-enoic acid?
4-[2-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)acetyl]oxy-3-methylbut-3-enoic acid has a molecular weight of 362.33 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)acetyl]oxy-3-methylbut-3-enoic acid is sourced from PubChem (CID 162946886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).