[6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate

C19H18O7 — CID 118564243

IUPAC[6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
SMILESCC(=O)Oc1c(C)cc(/C=C/C(=O)Oc2coc(CO)cc2=O)cc1C
InChIInChI=1S/C19H18O7/c1-11-6-14(7-12(2)19(11)25-13(3)21)4-5-18(23)26-17-10-24-15(9-20)8-16(17)22/h4-8,10,20H,9H2,1-3H3/b5-4+
InChIKeyIFEJPOWGFRFSLJ-SNAWJCMRSA-N
MW358.35 g/mol
LogP2.29
Rot. Bonds5

About [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate

[6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate (PubChem CID 118564243) has the molecular formula C19H18O7 and a molecular weight of 358.35 g/mol. Its IUPAC name is [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
PubChem CID118564243
Molecular FormulaC19H18O7
Molecular Weight358.35 g/mol
Exact Mass358.11
IUPAC Name[6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
SMILESCC(=O)Oc1c(C)cc(/C=C/C(=O)Oc2coc(CO)cc2=O)cc1C
InChIInChI=1S/C19H18O7/c1-11-6-14(7-12(2)19(11)25-13(3)21)4-5-18(23)26-17-10-24-15(9-20)8-16(17)22/h4-8,10,20H,9H2,1-3H3/b5-4+
InChIKeyIFEJPOWGFRFSLJ-SNAWJCMRSA-N
XLogP2.29
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
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

[6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(2-amino-4-hydroxyphenyl)prop-2-enoate
CID 90076609
(E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
CID 22134835
[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,6-dimethylphenyl] acetate
CID 130281315
3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate
CID 71962743
[2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate
CID 147597388
2-(4-phenylphenyl)ethyl (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate
CID 118564244
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoate
CID 155606414
(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 25096975
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
(5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 162668691
(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 84558631

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate?
The IUPAC name of [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate (CID 118564243) is [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate.
What is the SMILES notation for [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate?
The canonical SMILES for [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate is CC(=O)Oc1c(C)cc(/C=C/C(=O)Oc2coc(CO)cc2=O)cc1C.
What is the InChIKey of [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate?
The InChIKey is IFEJPOWGFRFSLJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H18O7/c1-11-6-14(7-12(2)19(11)25-13(3)21)4-5-18(23)26-17-10-24-15(9-20)8-16(17)22/h4-8,10,20H,9H2,1-3H3/b5-4+.
What are the key properties of [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate?
[6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate has a molecular weight of 358.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-4-oxopyran-3-yl] (E)-3-(4-acetyloxy-3,5-dimethylphenyl)prop-2-enoate is sourced from PubChem (CID 118564243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).