[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate

C44H48O21 — CID 162953099

IUPAC[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2cc(/C=C/C(=O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@]3(CO)O[C@H]3O[C@H](CO)[C@H](O)[C@H](OC(C)=O)[C@H]3O)ccc2OC(=O)/C=C/c2ccc(OC)c(OC)c2)ccc1O
InChIInChI=1S/C44H48O21/c1-23(48)59-41-38(53)33(20-45)62-43(40(41)55)65-44(22-47)42(39(54)34(21-46)64-44)63-37(52)16-10-26-7-13-29(60-35(50)14-9-25-6-12-28(56-2)31(18-25)58-4)32(19-26)61-36(51)15-8-24-5-11-27(49)30(17-24)57-3/h5-19,33-34,38-43,45-47,49,53-55H,20-22H2,1-4H3/b14-9+,15-8+,16-10+/t33-,34-,38+,39-,40-,41+,42+,43-,44+/m1/s1
InChIKeyHENWQRGCRDJZKQ-SJWPCLBMSA-N
MW912.85 g/mol
LogP0.41
Rot. Bonds18

About [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate

[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate (PubChem CID 162953099) has the molecular formula C44H48O21 and a molecular weight of 912.85 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
PubChem CID162953099
Molecular FormulaC44H48O21
Molecular Weight912.85 g/mol
Exact Mass912.27
IUPAC Name[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2cc(/C=C/C(=O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@]3(CO)O[C@H]3O[C@H](CO)[C@H](O)[C@H](OC(C)=O)[C@H]3O)ccc2OC(=O)/C=C/c2ccc(OC)c(OC)c2)ccc1O
InChIInChI=1S/C44H48O21/c1-23(48)59-41-38(53)33(20-45)62-43(40(41)55)65-44(22-47)42(39(54)34(21-46)64-44)63-37(52)16-10-26-7-13-29(60-35(50)14-9-25-6-12-28(56-2)31(18-25)58-4)32(19-26)61-36(51)15-8-24-5-11-27(49)30(17-24)57-3/h5-19,33-34,38-43,45-47,49,53-55H,20-22H2,1-4H3/b14-9+,15-8+,16-10+/t33-,34-,38+,39-,40-,41+,42+,43-,44+/m1/s1
InChIKeyHENWQRGCRDJZKQ-SJWPCLBMSA-N
XLogP0.41
TPSA302.19 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.85
LogP ≤ 50.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 131636624
[(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 162865274
[(2S,3R,4S,5S)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162946497
[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163189601
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 71458382
[(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162888850
[(2S,3S,4R,5R)-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163195582
[5-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 139292105
[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-5-(acetyloxymethyl)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163188640
[(2S)-2-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 154791054
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102198270
[(2R,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 125040707

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
The IUPAC name of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate (CID 162953099) is [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
The canonical SMILES for [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)Oc2cc(/C=C/C(=O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@]3(CO)O[C@H]3O[C@H](CO)[C@H](O)[C@H](OC(C)=O)[C@H]3O)ccc2OC(=O)/C=C/c2ccc(OC)c(OC)c2)ccc1O.
What is the InChIKey of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
The InChIKey is HENWQRGCRDJZKQ-SJWPCLBMSA-N. The full InChI is InChI=1S/C44H48O21/c1-23(48)59-41-38(53)33(20-45)62-43(40(41)55)65-44(22-47)42(39(54)34(21-46)64-44)63-37(52)16-10-26-7-13-29(60-35(50)14-9-25-6-12-28(56-2)31(18-25)58-4)32(19-26)61-36(51)15-8-24-5-11-27(49)30(17-24)57-3/h5-19,33-34,38-43,45-47,49,53-55H,20-22H2,1-4H3/b14-9+,15-8+,16-10+/t33-,34-,38+,39-,40-,41+,42+,43-,44+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate?
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate has a molecular weight of 912.85 g/mol, XLogP of 0.41, 18 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 162953099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).