6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C21H22O10 — CID 131834457

IUPAC6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(CCc1ccccc1)c1c(O)cc(O)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C21H22O10/c22-11-8-13(24)15(12(23)7-6-10-4-2-1-3-5-10)14(9-11)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-5,8-9,16-19,21-22,24-27H,6-7H2,(H,28,29)
InChIKeyLHUZFXQWLDHPLQ-UHFFFAOYSA-N
MW434.40 g/mol
LogP0.18
Rot. Bonds7

About 6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131834457) has the molecular formula C21H22O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is 6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID131834457
Molecular FormulaC21H22O10
Molecular Weight434.40 g/mol
Exact Mass434.12
IUPAC Name6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(CCc1ccccc1)c1c(O)cc(O)cc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C21H22O10/c22-11-8-13(24)15(12(23)7-6-10-4-2-1-3-5-10)14(9-11)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-5,8-9,16-19,21-22,24-27H,6-7H2,(H,28,29)
InChIKeyLHUZFXQWLDHPLQ-UHFFFAOYSA-N
XLogP0.18
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 50.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 7059602
1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane
CID 158803639
3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 155890160
3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid
CID 131838979
1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 163033735
1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 101049645
(E)-4-[5-[3-[2,4-dihydroxy-6-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid
CID 99947327
4-[5-[3-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobutanoic acid
CID 101049647
1-[2,4-dihydroxy-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 134531852
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid
CID 102186808
[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl nonadecanoate
CID 71716160
[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 162864270

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131834457) is 6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(CCc1ccccc1)c1c(O)cc(O)cc1OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is LHUZFXQWLDHPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O10/c22-11-8-13(24)15(12(23)7-6-10-4-2-1-3-5-10)14(9-11)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-5,8-9,16-19,21-22,24-27H,6-7H2,(H,28,29).
What are the key properties of 6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 434.40 g/mol, XLogP of 0.18, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131834457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).