(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate

C15H18O6 — CID 162871420

IUPAC(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate
SMILESCC1OC(O)C(O)C(OC(=O)C=Cc2ccccc2)C1O
InChIInChI=1S/C15H18O6/c1-9-12(17)14(13(18)15(19)20-9)21-11(16)8-7-10-5-3-2-4-6-10/h2-9,12-15,17-19H,1H3
InChIKeyQLLTZMGQRQDGBL-UHFFFAOYSA-N
MW294.30 g/mol
LogP0.07
Rot. Bonds3

About (2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate

(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate (PubChem CID 162871420) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is (2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate
PubChem CID162871420
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate
SMILESCC1OC(O)C(O)C(OC(=O)C=Cc2ccccc2)C1O
InChIInChI=1S/C15H18O6/c1-9-12(17)14(13(18)15(19)20-9)21-11(16)8-7-10-5-3-2-4-6-10/h2-9,12-15,17-19H,1H3
InChIKeyQLLTZMGQRQDGBL-UHFFFAOYSA-N
XLogP0.07
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163193144
[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate
CID 162823300
[(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 22524158
(5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate
CID 162924401
[(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 144573211
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-32-yl] (E)-3-phenylprop-2-enoate
CID 101452976
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-4-yl] (E)-3-phenylprop-2-enoate
CID 44551497
[(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate
CID 162976402
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate
CID 102422241
[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate
CID 91559965
[4,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenylprop-2-enoyloxy)oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 75079345
[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl] 3,4,5-trihydroxybenzoate
CID 14034248

Frequently Asked Questions

What is the IUPAC name of (2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate?
The IUPAC name of (2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate (CID 162871420) is (2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate.
What is the SMILES notation for (2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate?
The canonical SMILES for (2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate is CC1OC(O)C(O)C(OC(=O)C=Cc2ccccc2)C1O.
What is the InChIKey of (2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate?
The InChIKey is QLLTZMGQRQDGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-9-12(17)14(13(18)15(19)20-9)21-11(16)8-7-10-5-3-2-4-6-10/h2-9,12-15,17-19H,1H3.
What are the key properties of (2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate?
(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate has a molecular weight of 294.30 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate is sourced from PubChem (CID 162871420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).