[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C32H30O13 — CID 10908299

IUPAC[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H30O13/c1-17(33)42-16-25-29(40)30(41)31(45-26(37)15-7-19-4-10-21(35)11-5-19)32(44-25)43-24-14-12-22(27(38)28(24)39)23(36)13-6-18-2-8-20(34)9-3-18/h2-15,25,29-32,34-35,38-41H,16H2,1H3/b13-6+,15-7+/t25-,29-,30+,31-,32-/m1/s1
InChIKeyMNTAKHYEMJWPAC-SHVUDZGFSA-N
MW622.58 g/mol
LogP2.42
Rot. Bonds10

About [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 10908299) has the molecular formula C32H30O13 and a molecular weight of 622.58 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID10908299
Molecular FormulaC32H30O13
Molecular Weight622.58 g/mol
Exact Mass622.17
IUPAC Name[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H30O13/c1-17(33)42-16-25-29(40)30(41)31(45-26(37)15-7-19-4-10-21(35)11-5-19)32(44-25)43-24-14-12-22(27(38)28(24)39)23(36)13-6-18-2-8-20(34)9-3-18/h2-15,25,29-32,34-35,38-41H,16H2,1H3/b13-6+,15-7+/t25-,29-,30+,31-,32-/m1/s1
InChIKeyMNTAKHYEMJWPAC-SHVUDZGFSA-N
XLogP2.42
TPSA209.51 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.58
LogP ≤ 52.42
H-Bond Donors ≤ 56
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6S)-6-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162906029
[4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate
CID 162895187
[(2S,3R,4R,5S)-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 6478426
[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171125059
[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 122375469
1-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 162986936
[4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162949158
[3,4-dihydroxy-6-[3-hydroxy-2,5-bis(hydroxymethyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 75061248
[(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102076162
[4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 78120110
[(2S,3S,4R,5R)-4-acetyloxy-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102502728
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 10724147

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 10908299) is [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is MNTAKHYEMJWPAC-SHVUDZGFSA-N. The full InChI is InChI=1S/C32H30O13/c1-17(33)42-16-25-29(40)30(41)31(45-26(37)15-7-19-4-10-21(35)11-5-19)32(44-25)43-24-14-12-22(27(38)28(24)39)23(36)13-6-18-2-8-20(34)9-3-18/h2-15,25,29-32,34-35,38-41H,16H2,1H3/b13-6+,15-7+/t25-,29-,30+,31-,32-/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 622.58 g/mol, XLogP of 2.42, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 10908299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).