[(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

C27H32O13 — CID 163049849

IUPAC[(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
SMILESCC(=CCO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)Cc2ccc(O)c(O)c2)[C@H]1OC(=O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C27H32O13/c1-14(6-7-28)13-37-27-26(40-23(35)11-16-3-5-18(31)20(33)9-16)25(24(36)21(12-29)38-27)39-22(34)10-15-2-4-17(30)19(32)8-15/h2-6,8-9,21,24-33,36H,7,10-13H2,1H3/t21-,24-,25+,26-,27-/m1/s1
InChIKeyADDKDISNWQJHTB-BYBMWWPSSA-N
MW564.54 g/mol
LogP0.15
Rot. Bonds11

About [(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

[(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 (PubChem CID 163049849) has the molecular formula C27H32O13 and a molecular weight of 564.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163049849
Molecular FormulaC27H32O13
Molecular Weight564.54 g/mol
Exact Mass564.18
IUPAC Name[(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
SMILESCC(=CCO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)Cc2ccc(O)c(O)c2)[C@H]1OC(=O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C27H32O13/c1-14(6-7-28)13-37-27-26(40-23(35)11-16-3-5-18(31)20(33)9-16)25(24(36)21(12-29)38-27)39-22(34)10-15-2-4-17(30)19(32)8-15/h2-6,8-9,21,24-33,36H,7,10-13H2,1H3/t21-,24-,25+,26-,27-/m1/s1
InChIKeyADDKDISNWQJHTB-BYBMWWPSSA-N
XLogP0.15
TPSA212.67 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.54
LogP ≤ 50.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[3-(3,4-dihydroxyphenyl)prop-1-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbut-2-enoate
CID 162940044
[2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 78385414
[2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
CID 85355170
[(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
[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
CID 177496277
[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 75605113
[2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 85220255
[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 175066207
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate
CID 162890392
[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate
CID 11078863
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=CCO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)Cc2ccc(O)c(O)c2)[C@H]1OC(=O)Cc1ccc(O)c(O)c1.
What is the InChIKey of [(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?
The InChIKey is ADDKDISNWQJHTB-BYBMWWPSSA-N. The full InChI is InChI=1S/C27H32O13/c1-14(6-7-28)13-37-27-26(40-23(35)11-16-3-5-18(31)20(33)9-16)25(24(36)21(12-29)38-27)39-22(34)10-15-2-4-17(30)19(32)8-15/h2-6,8-9,21,24-33,36H,7,10-13H2,1H3/t21-,24-,25+,26-,27-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 564.54 g/mol, XLogP of 0.15, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163049849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).