1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one

C23H26O10 — CID 162915698

IUPAC1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one
SMILESO=C(CCC=Cc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C23H26O10/c24-11-19-20(29)21(30)22(31)23(33-19)32-18-9-12(5-7-16(18)27)3-1-2-4-14(25)13-6-8-15(26)17(28)10-13/h1,3,5-10,19-24,26-31H,2,4,11H2/t19-,20-,21+,22-,23-/m1/s1
InChIKeyQNHAEHZQGILIPY-XNBWIAOKSA-N
MW462.45 g/mol
LogP0.66
Rot. Bonds8

About 1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one

1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one (PubChem CID 162915698) has the molecular formula C23H26O10 and a molecular weight of 462.45 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one
PubChem CID162915698
Molecular FormulaC23H26O10
Molecular Weight462.45 g/mol
Exact Mass462.15
IUPAC Name1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one
SMILESO=C(CCC=Cc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C23H26O10/c24-11-19-20(29)21(30)22(31)23(33-19)32-18-9-12(5-7-16(18)27)3-1-2-4-14(25)13-6-8-15(26)17(28)10-13/h1,3,5-10,19-24,26-31H,2,4,11H2/t19-,20-,21+,22-,23-/m1/s1
InChIKeyQNHAEHZQGILIPY-XNBWIAOKSA-N
XLogP0.66
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 50.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one
CID 162952071
2-(3,4-dihydroxyphenyl)ethenyl 3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 78112548
(1E,6E)-1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 142940094
[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162983717
(E)-3-(3,4-dihydroxyphenyl)-1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 42607612
(E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]prop-2-en-1-one
CID 102149400
1-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 71593490
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 10427460
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 162871189
(2R,3R,4S,5R,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163001697
4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxybenzoic acid
CID 11005311

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one (CID 162915698) is 1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one is O=C(CCC=Cc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one?
The InChIKey is QNHAEHZQGILIPY-XNBWIAOKSA-N. The full InChI is InChI=1S/C23H26O10/c24-11-19-20(29)21(30)22(31)23(33-19)32-18-9-12(5-7-16(18)27)3-1-2-4-14(25)13-6-8-15(26)17(28)10-13/h1,3,5-10,19-24,26-31H,2,4,11H2/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of 1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one?
1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one has a molecular weight of 462.45 g/mol, XLogP of 0.66, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one is sourced from PubChem (CID 162915698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).