[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate

C22H22O11 — CID 102422241

IUPAC[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(/C=C/c1ccccc1)O[C@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
InChIInChI=1S/C22H22O11/c23-10-15-20(33-21(30)12-8-13(24)17(27)14(25)9-12)18(28)19(29)22(31-15)32-16(26)7-6-11-4-2-1-3-5-11/h1-9,15,18-20,22-25,27-29H,10H2/b7-6+/t15-,18-,19-,20-,22-/m1/s1
InChIKeyBBMUNSXHZJHBFQ-PJQVFKJRSA-N
MW462.41 g/mol
LogP0.02
Rot. Bonds6

About [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate

[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 102422241) has the molecular formula C22H22O11 and a molecular weight of 462.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID102422241
Molecular FormulaC22H22O11
Molecular Weight462.41 g/mol
Exact Mass462.12
IUPAC Name[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(/C=C/c1ccccc1)O[C@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
InChIInChI=1S/C22H22O11/c23-10-15-20(33-21(30)12-8-13(24)17(27)14(25)9-12)18(28)19(29)22(31-15)32-16(26)7-6-11-4-2-1-3-5-11/h1-9,15,18-20,22-25,27-29H,10H2/b7-6+/t15-,18-,19-,20-,22-/m1/s1
InChIKeyBBMUNSXHZJHBFQ-PJQVFKJRSA-N
XLogP0.02
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500462.41
LogP ≤ 50.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenylprop-2-enoyloxy)oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 75079345
[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl] 3,4,5-trihydroxybenzoate
CID 14034248
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate
CID 14034238
[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate
CID 73077078
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-phenylprop-2-enoate
CID 162906793
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 10426862
[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 51432962
[(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
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
[(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
[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 163015860
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate
CID 40626559

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate (CID 102422241) is [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate is O=C(/C=C/c1ccccc1)O[C@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is BBMUNSXHZJHBFQ-PJQVFKJRSA-N. The full InChI is InChI=1S/C22H22O11/c23-10-15-20(33-21(30)12-8-13(24)17(27)14(25)9-12)18(28)19(29)22(31-15)32-16(26)7-6-11-4-2-1-3-5-11/h1-9,15,18-20,22-25,27-29H,10H2/b7-6+/t15-,18-,19-,20-,22-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate?
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 462.41 g/mol, XLogP of 0.02, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 102422241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).