[2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate

C20H26O9 — CID 162940044

IUPAC[2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1C(O)C(CO)OC(OC=CCc2ccc(O)c(O)c2)C1O
InChIInChI=1S/C20H26O9/c1-11(2)8-16(24)29-19-17(25)15(10-21)28-20(18(19)26)27-7-3-4-12-5-6-13(22)14(23)9-12/h3,5-9,15,17-23,25-26H,4,10H2,1-2H3
InChIKeyPOFNIOAWPQMQDC-UHFFFAOYSA-N
MW410.42 g/mol
LogP0.49
Rot. Bonds7

About [2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate

[2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate (PubChem CID 162940044) has the molecular formula C20H26O9 and a molecular weight of 410.42 g/mol. Its IUPAC name is [2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate
PubChem CID162940044
Molecular FormulaC20H26O9
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name[2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1C(O)C(CO)OC(OC=CCc2ccc(O)c(O)c2)C1O
InChIInChI=1S/C20H26O9/c1-11(2)8-16(24)29-19-17(25)15(10-21)28-20(18(19)26)27-7-3-4-12-5-6-13(22)14(23)9-12/h3,5-9,15,17-23,25-26H,4,10H2,1-2H3
InChIKeyPOFNIOAWPQMQDC-UHFFFAOYSA-N
XLogP0.49
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-methylbut-2-enoate
CID 163084155
[2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 78385414
[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 57337917
[(2S,3S,4R,5R,6S)-2-[(2S)-2,3-dihydroxypropoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163016085
[(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 86566504
[(2R,3R,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-4-yl] 2-(3,4-dihydroxyphenyl)acetate
CID 163049849
[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate
CID 73077078
[(2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 171666787
[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate
CID 11078863
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163185231
[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162968681
3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 45360327

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate?
The IUPAC name of [2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate (CID 162940044) is [2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate?
The canonical SMILES for [2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)OC1C(O)C(CO)OC(OC=CCc2ccc(O)c(O)c2)C1O.
What is the InChIKey of [2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate?
The InChIKey is POFNIOAWPQMQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O9/c1-11(2)8-16(24)29-19-17(25)15(10-21)28-20(18(19)26)27-7-3-4-12-5-6-13(22)14(23)9-12/h3,5-9,15,17-23,25-26H,4,10H2,1-2H3.
What are the key properties of [2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate?
[2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate has a molecular weight of 410.42 g/mol, XLogP of 0.49, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 162940044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).