(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C15H18O7 — CID 164575623

IUPAC(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(O)COC(C)=O)ccc1O
InChIInChI=1S/C15H18O7/c1-10(16)21-8-12(17)9-22-15(19)6-4-11-3-5-13(18)14(7-11)20-2/h3-7,12,17-18H,8-9H2,1-2H3/b6-4+
InChIKeyAZMIRULWHPSIJR-GQCTYLIASA-N
MW310.30 g/mol
LogP0.88
Rot. Bonds7

About (3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 164575623) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is (3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID164575623
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(O)COC(C)=O)ccc1O
InChIInChI=1S/C15H18O7/c1-10(16)21-8-12(17)9-22-15(19)6-4-11-3-5-13(18)14(7-11)20-2/h3-7,12,17-18H,8-9H2,1-2H3/b6-4+
InChIKeyAZMIRULWHPSIJR-GQCTYLIASA-N
XLogP0.88
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] pentacosanoate
CID 163029037
[(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162830856
[2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 67110798
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
[(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate
CID 132941542
[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163020945
2-acetyloxy-4-[3-[3-[3-(3,4-dimethoxyphenyl)prop-2-enoyloxy]-2-hydroxypropoxy]-3-oxoprop-1-enyl]benzoic acid
CID 78155088
[(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 25147697
3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid
CID 88545845

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 164575623) is (3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(O)COC(C)=O)ccc1O.
What is the InChIKey of (3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is AZMIRULWHPSIJR-GQCTYLIASA-N. The full InChI is InChI=1S/C15H18O7/c1-10(16)21-8-12(17)9-22-15(19)6-4-11-3-5-13(18)14(7-11)20-2/h3-7,12,17-18H,8-9H2,1-2H3/b6-4+.
What are the key properties of (3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 310.30 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 164575623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).