5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid

C16H16O9 — CID 70258513

IUPAC5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid
SMILESCC(=O)Oc1ccc(C=CC(=O)C(O)(CO)C(=O)O)cc1OC(C)=O
InChIInChI=1S/C16H16O9/c1-9(18)24-12-5-3-11(7-13(12)25-10(2)19)4-6-14(20)16(23,8-17)15(21)22/h3-7,17,23H,8H2,1-2H3,(H,21,22)
InChIKeyJIEIPQCQXGKHKH-UHFFFAOYSA-N
MW352.30 g/mol
LogP-0.07
Rot. Bonds7

About 5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid

5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid (PubChem CID 70258513) has the molecular formula C16H16O9 and a molecular weight of 352.30 g/mol. Its IUPAC name is 5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid
PubChem CID70258513
Molecular FormulaC16H16O9
Molecular Weight352.30 g/mol
Exact Mass352.08
IUPAC Name5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid
SMILESCC(=O)Oc1ccc(C=CC(=O)C(O)(CO)C(=O)O)cc1OC(C)=O
InChIInChI=1S/C16H16O9/c1-9(18)24-12-5-3-11(7-13(12)25-10(2)19)4-6-14(20)16(23,8-17)15(21)22/h3-7,17,23H,8H2,1-2H3,(H,21,22)
InChIKeyJIEIPQCQXGKHKH-UHFFFAOYSA-N
XLogP-0.07
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[bis[3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 70258504
[2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 141361443
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 129252386
[4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 138629569
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 161158974
[2-ethoxy-5-[(Z)-prop-1-enyl]phenyl] acetate
CID 46865359
[4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 118056185
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid?
The IUPAC name of 5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid (CID 70258513) is 5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid.
What is the SMILES notation for 5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid?
The canonical SMILES for 5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid is CC(=O)Oc1ccc(C=CC(=O)C(O)(CO)C(=O)O)cc1OC(C)=O.
What is the InChIKey of 5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid?
The InChIKey is JIEIPQCQXGKHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O9/c1-9(18)24-12-5-3-11(7-13(12)25-10(2)19)4-6-14(20)16(23,8-17)15(21)22/h3-7,17,23H,8H2,1-2H3,(H,21,22).
What are the key properties of 5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid?
5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid has a molecular weight of 352.30 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diacetyloxyphenyl)-2-hydroxy-2-(hydroxymethyl)-3-oxopent-4-enoic acid is sourced from PubChem (CID 70258513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).