[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C23H26O9 — CID 163018536

IUPAC[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)OC1C(CO)OC(OCCc2ccc(O)cc2)C(O)C1O
InChIInChI=1S/C23H26O9/c24-13-18-22(32-19(27)10-5-14-1-6-16(25)7-2-14)20(28)21(29)23(31-18)30-12-11-15-3-8-17(26)9-4-15/h1-10,18,20-26,28-29H,11-13H2
InChIKeyTXIKDCCKEBXQGU-UHFFFAOYSA-N
MW446.45 g/mol
LogP0.72
Rot. Bonds8

About [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163018536) has the molecular formula C23H26O9 and a molecular weight of 446.45 g/mol. Its IUPAC name is [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID163018536
Molecular FormulaC23H26O9
Molecular Weight446.45 g/mol
Exact Mass446.16
IUPAC Name[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)OC1C(CO)OC(OCCc2ccc(O)cc2)C(O)C1O
InChIInChI=1S/C23H26O9/c24-13-18-22(32-19(27)10-5-14-1-6-16(25)7-2-14)20(28)21(29)23(31-18)30-12-11-15-3-8-17(26)9-4-15/h1-10,18,20-26,28-29H,11-13H2
InChIKeyTXIKDCCKEBXQGU-UHFFFAOYSA-N
XLogP0.72
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163018537
[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162911845
[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163080499
[5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162973754
[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 101157543
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 127243311
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 172638451
[(3S,6R)-5-hydroxy-2-(hydroxymethyl)-4-methoxy-6-(2-phenylethoxy)oxan-3-yl] 3-phenylprop-2-enoate
CID 91559965
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 46228754
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163057447
[(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162939173

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 163018536) is [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)OC1C(CO)OC(OCCc2ccc(O)cc2)C(O)C1O.
What is the InChIKey of [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is TXIKDCCKEBXQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O9/c24-13-18-22(32-19(27)10-5-14-1-6-16(25)7-2-14)20(28)21(29)23(31-18)30-12-11-15-3-8-17(26)9-4-15/h1-10,18,20-26,28-29H,11-13H2.
What are the key properties of [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 446.45 g/mol, XLogP of 0.72, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163018536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).