[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate

C14H16O7 — CID 67782584

IUPAC[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate
SMILESCOC(=O)C=Cc1ccc(OC(=O)C(O)CO)c(OC)c1
InChIInChI=1S/C14H16O7/c1-19-12-7-9(4-6-13(17)20-2)3-5-11(12)21-14(18)10(16)8-15/h3-7,10,15-16H,8H2,1-2H3
InChIKeyCHHJAHCENCWCOL-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.14
Rot. Bonds6

About [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate

[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate (PubChem CID 67782584) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate.

Molecular Properties

Compound Name[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate
PubChem CID67782584
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Name[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate
SMILESCOC(=O)C=Cc1ccc(OC(=O)C(O)CO)c(OC)c1
InChIInChI=1S/C14H16O7/c1-19-12-7-9(4-6-13(17)20-2)3-5-11(12)21-14(18)10(16)8-15/h3-7,10,15-16H,8H2,1-2H3
InChIKeyCHHJAHCENCWCOL-UHFFFAOYSA-N
XLogP0.14
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(4-methoxyphenoxy)propanoate
CID 46530364
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
[4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate
CID 159608553
methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 73076228
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
methyl (E)-3-[3-methoxy-4-(2-naphthalen-2-ylacetyl)oxyphenyl]prop-2-enoate
CID 36832775
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate?
The IUPAC name of [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate (CID 67782584) is [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate.
What is the SMILES notation for [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate?
The canonical SMILES for [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate is COC(=O)C=Cc1ccc(OC(=O)C(O)CO)c(OC)c1.
What is the InChIKey of [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate?
The InChIKey is CHHJAHCENCWCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7/c1-19-12-7-9(4-6-13(17)20-2)3-5-11(12)21-14(18)10(16)8-15/h3-7,10,15-16H,8H2,1-2H3.
What are the key properties of [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate?
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate has a molecular weight of 296.28 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate is sourced from PubChem (CID 67782584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).