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

C38H50O18 — CID 118714546

IUPAC(2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
SMILESCC(C)OC(=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](O)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C38H50O18/c1-18(2)49-35(47)30(55-37-28(43)27(42)25(40)20(5)51-37)31(36(48)50-19(3)4)56-38-32(54-34(46)22-14-10-7-11-15-22)29(26(41)24(17-39)53-38)52-23(33(44)45)16-21-12-8-6-9-13-21/h6-15,18-20,23-32,37-43H,16-17H2,1-5H3,(H,44,45)/t20-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32+,37-,38-/m0/s1
InChIKeyNWTRHVYAYHPOBJ-FRSGTHQFSA-N
MW794.80 g/mol
LogP-0.13
Rot. Bonds17

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

(2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid (PubChem CID 118714546) has the molecular formula C38H50O18 and a molecular weight of 794.80 g/mol. Its IUPAC name is (2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
PubChem CID118714546
Molecular FormulaC38H50O18
Molecular Weight794.80 g/mol
Exact Mass794.30
IUPAC Name(2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
SMILESCC(C)OC(=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](O)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C38H50O18/c1-18(2)49-35(47)30(55-37-28(43)27(42)25(40)20(5)51-37)31(36(48)50-19(3)4)56-38-32(54-34(46)22-14-10-7-11-15-22)29(26(41)24(17-39)53-38)52-23(33(44)45)16-21-12-8-6-9-13-21/h6-15,18-20,23-32,37-43H,16-17H2,1-5H3,(H,44,45)/t20-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32+,37-,38-/m0/s1
InChIKeyNWTRHVYAYHPOBJ-FRSGTHQFSA-N
XLogP-0.13
TPSA263.50 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.80
LogP ≤ 5-0.13
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,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-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,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid (CID 118714546) is (2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid is CC(C)OC(=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](O)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C.
What is the InChIKey of (2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid?
The InChIKey is NWTRHVYAYHPOBJ-FRSGTHQFSA-N. The full InChI is InChI=1S/C38H50O18/c1-18(2)49-35(47)30(55-37-28(43)27(42)25(40)20(5)51-37)31(36(48)50-19(3)4)56-38-32(54-34(46)22-14-10-7-11-15-22)29(26(41)24(17-39)53-38)52-23(33(44)45)16-21-12-8-6-9-13-21/h6-15,18-20,23-32,37-43H,16-17H2,1-5H3,(H,44,45)/t20-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32+,37-,38-/m0/s1.
What are the key properties of (2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid?
(2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid has a molecular weight of 794.80 g/mol, XLogP of -0.13, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 118714546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).