[(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate

C27H32O11 — CID 46184806

IUPAC[(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](OCc3ccccc3)O[C@H](CO)[C@H]2O)[C@@H]1O
InChIInChI=1S/C27H32O11/c28-13-19-21(30)23(22(31)25(37-19)34-14-18-9-5-2-6-10-18)38-26-24(32)27(33,16-36-26)15-35-20(29)12-11-17-7-3-1-4-8-17/h1-12,19,21-26,28,30-33H,13-16H2/b12-11+/t19-,21-,22-,23+,24+,25-,26+,27-/m1/s1
InChIKeyMHNSACWVEAXCGK-JVYJMAPHSA-N
MW532.54 g/mol
LogP-0.27
Rot. Bonds10

About [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate

[(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 46184806) has the molecular formula C27H32O11 and a molecular weight of 532.54 g/mol. Its IUPAC name is [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID46184806
Molecular FormulaC27H32O11
Molecular Weight532.54 g/mol
Exact Mass532.19
IUPAC Name[(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](OCc3ccccc3)O[C@H](CO)[C@H]2O)[C@@H]1O
InChIInChI=1S/C27H32O11/c28-13-19-21(30)23(22(31)25(37-19)34-14-18-9-5-2-6-10-18)38-26-24(32)27(33,16-36-26)15-35-20(29)12-11-17-7-3-1-4-8-17/h1-12,19,21-26,28,30-33H,13-16H2/b12-11+/t19-,21-,22-,23+,24+,25-,26+,27-/m1/s1
InChIKeyMHNSACWVEAXCGK-JVYJMAPHSA-N
XLogP-0.27
TPSA164.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate (CID 46184806) is [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](OCc3ccccc3)O[C@H](CO)[C@H]2O)[C@@H]1O.
What is the InChIKey of [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is MHNSACWVEAXCGK-JVYJMAPHSA-N. The full InChI is InChI=1S/C27H32O11/c28-13-19-21(30)23(22(31)25(37-19)34-14-18-9-5-2-6-10-18)38-26-24(32)27(33,16-36-26)15-35-20(29)12-11-17-7-3-1-4-8-17/h1-12,19,21-26,28,30-33H,13-16H2/b12-11+/t19-,21-,22-,23+,24+,25-,26+,27-/m1/s1.
What are the key properties of [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate?
[(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 532.54 g/mol, XLogP of -0.27, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 46184806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).