(2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid

C34H42O18 — CID 71452242

IUPAC(2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
SMILESCOC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1O)C(=O)OC
InChIInChI=1S/C34H42O18/c1-16-21(36)22(37)23(38)33(47-16)51-27(31(43)45-2)28(32(44)46-3)52-34-24(39)26(48-19(29(40)41)14-17-10-6-4-7-11-17)25(20(15-35)49-34)50-30(42)18-12-8-5-9-13-18/h4-13,16,19-28,33-39H,14-15H2,1-3H3,(H,40,41)/t16-,19+,20+,21+,22+,23-,24+,25-,26+,27+,28+,33-,34-/m0/s1
InChIKeyPNXXPGMPUWBOLW-FUFHFADFSA-N
MW738.69 g/mol
LogP-1.68
Rot. Bonds15

About (2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid

(2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid (PubChem CID 71452242) has the molecular formula C34H42O18 and a molecular weight of 738.69 g/mol. Its IUPAC name is (2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
PubChem CID71452242
Molecular FormulaC34H42O18
Molecular Weight738.69 g/mol
Exact Mass738.24
IUPAC Name(2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
SMILESCOC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1O)C(=O)OC
InChIInChI=1S/C34H42O18/c1-16-21(36)22(37)23(38)33(47-16)51-27(31(43)45-2)28(32(44)46-3)52-34-24(39)26(48-19(29(40)41)14-17-10-6-4-7-11-17)25(20(15-35)49-34)50-30(42)18-12-8-5-9-13-18/h4-13,16,19-28,33-39H,14-15H2,1-3H3,(H,40,41)/t16-,19+,20+,21+,22+,23-,24+,25-,26+,27+,28+,33-,34-/m0/s1
InChIKeyPNXXPGMPUWBOLW-FUFHFADFSA-N
XLogP-1.68
TPSA263.50 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.69
LogP ≤ 5-1.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid (CID 71452242) is (2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid is COC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1O)C(=O)OC.
What is the InChIKey of (2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid?
The InChIKey is PNXXPGMPUWBOLW-FUFHFADFSA-N. The full InChI is InChI=1S/C34H42O18/c1-16-21(36)22(37)23(38)33(47-16)51-27(31(43)45-2)28(32(44)46-3)52-34-24(39)26(48-19(29(40)41)14-17-10-6-4-7-11-17)25(20(15-35)49-34)50-30(42)18-12-8-5-9-13-18/h4-13,16,19-28,33-39H,14-15H2,1-3H3,(H,40,41)/t16-,19+,20+,21+,22+,23-,24+,25-,26+,27+,28+,33-,34-/m0/s1.
What are the key properties of (2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid?
(2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid has a molecular weight of 738.69 g/mol, XLogP of -1.68, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3R,4R,5S,6R)-5-benzoyloxy-2-[(2R,3R)-1,4-dimethoxy-1,4-dioxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 71452242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).