[(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate

C38H42O17 — CID 162930286

IUPAC[(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@@]2(COC(C)=O)O[C@@H](COC(=O)C=Cc3ccccc3)[C@H](O)[C@H]2OC(=O)C=Cc2ccccc2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C38H42O17/c1-22(39)47-20-29-34(50-24(3)41)33(46)35(51-25(4)42)37(52-29)55-38(21-49-23(2)40)36(53-31(44)18-16-27-13-9-6-10-14-27)32(45)28(54-38)19-48-30(43)17-15-26-11-7-5-8-12-26/h5-18,28-29,32-37,45-46H,19-21H2,1-4H3/t28-,29+,32-,33-,34+,35+,36+,37+,38+/m0/s1
InChIKeyKUZYDHCVYKUFKF-SAANMLDESA-N
MW770.74 g/mol
LogP1.42
Rot. Bonds15

About [(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate

[(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate (PubChem CID 162930286) has the molecular formula C38H42O17 and a molecular weight of 770.74 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate
PubChem CID162930286
Molecular FormulaC38H42O17
Molecular Weight770.74 g/mol
Exact Mass770.24
IUPAC Name[(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@@]2(COC(C)=O)O[C@@H](COC(=O)C=Cc3ccccc3)[C@H](O)[C@H]2OC(=O)C=Cc2ccccc2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C38H42O17/c1-22(39)47-20-29-34(50-24(3)41)33(46)35(51-25(4)42)37(52-29)55-38(21-49-23(2)40)36(53-31(44)18-16-27-13-9-6-10-14-27)32(45)28(54-38)19-48-30(43)17-15-26-11-7-5-8-12-26/h5-18,28-29,32-37,45-46H,19-21H2,1-4H3/t28-,29+,32-,33-,34+,35+,36+,37+,38+/m0/s1
InChIKeyKUZYDHCVYKUFKF-SAANMLDESA-N
XLogP1.42
TPSA225.95 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.74
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate with MolForge

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Related Compounds

[5-(acetyloxymethyl)-5-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 85246529
[(2R,3R,4S,5S)-4-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxymethyl]-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 10534182
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163087693
[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
[(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
[(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]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 163093211
[(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]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 44575681
[(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)-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
[2-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 74336998
[3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 85185021
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 122219992

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate?
The IUPAC name of [(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate (CID 162930286) is [(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate?
The canonical SMILES for [(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate is CC(=O)OC[C@H]1O[C@H](O[C@@]2(COC(C)=O)O[C@@H](COC(=O)C=Cc3ccccc3)[C@H](O)[C@H]2OC(=O)C=Cc2ccccc2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate?
The InChIKey is KUZYDHCVYKUFKF-SAANMLDESA-N. The full InChI is InChI=1S/C38H42O17/c1-22(39)47-20-29-34(50-24(3)41)33(46)35(51-25(4)42)37(52-29)55-38(21-49-23(2)40)36(53-31(44)18-16-27-13-9-6-10-14-27)32(45)28(54-38)19-48-30(43)17-15-26-11-7-5-8-12-26/h5-18,28-29,32-37,45-46H,19-21H2,1-4H3/t28-,29+,32-,33-,34+,35+,36+,37+,38+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate?
[(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate has a molecular weight of 770.74 g/mol, XLogP of 1.42, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate is sourced from PubChem (CID 162930286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).