[(2S,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis[(E)-3-phenylprop-2-enoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate

C45H54O17 — CID 101270879

About [(2S,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis[(E)-3-phenylprop-2-enoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate

[(2S,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis[(E)-3-phenylprop-2-enoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 101270879) has the molecular formula C45H54O17 and a molecular weight of 866.91 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis[(E)-3-phenylprop-2-enoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis[(E)-3-phenylprop-2-enoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 101270879
• Molecular Formula: C45H54O17
• Molecular Weight: 866.91 g/mol
• Exact Mass: 866.34
• IUPAC Name: [(2S,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis[(E)-3-phenylprop-2-enoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate
• SMILES: O=C(/C=C/c1ccccc1)O[C@H]1[C@@H](O)[C@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC/C=C/c2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC/C=C/c1ccccc1
• InChI: InChI=1S/C45H54O17/c46-24-31-35(51)37(53)38(54)43(57-31)60-40-39(55-22-10-18-28-12-4-1-5-13-28)33(26-48)58-44(41(40)56-23-11-19-29-14-6-2-7-15-29)62-45(27-49)42(36(52)32(25-47)61-45)59-34(50)21-20-30-16-8-3-9-17-30/h1-21,31-33,35-44,46-49,51-54H,22-27H2/b18-10+,19-11+,21-20+/t31-,32+,33-,35-,36+,37+,38-,39-,40+,41-,42+,43+,44-,45+/m1/s1
• InChIKey: TWXORFLPAVHQCN-VOARPDNXSA-N
• XLogP: 0.17
• TPSA: 252.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.91
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis[(E)-3-phenylprop-2-enoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(2S,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis[(E)-3-phenylprop-2-enoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate (CID 101270879) is [(2S,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis[(E)-3-phenylprop-2-enoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(2S,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis[(E)-3-phenylprop-2-enoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(2S,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis[(E)-3-phenylprop-2-enoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)O[C@H]1[C@@H](O)[C@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC/C=C/c2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC/C=C/c1ccccc1.

What is the InChIKey of [(2S,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis[(E)-3-phenylprop-2-enoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate?

The InChIKey is TWXORFLPAVHQCN-VOARPDNXSA-N. The full InChI is InChI=1S/C45H54O17/c46-24-31-35(51)37(53)38(54)43(57-31)60-40-39(55-22-10-18-28-12-4-1-5-13-28)33(26-48)58-44(41(40)56-23-11-19-29-14-6-2-7-15-29)62-45(27-49)42(36(52)32(25-47)61-45)59-34(50)21-20-30-16-8-3-9-17-30/h1-21,31-33,35-44,46-49,51-54H,22-27H2/b18-10+,19-11+,21-20+/t31-,32+,33-,35-,36+,37+,38-,39-,40+,41-,42+,43+,44-,45+/m1/s1.

What are the key properties of [(2S,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis[(E)-3-phenylprop-2-enoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate?

[(2S,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis[(E)-3-phenylprop-2-enoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 866.91 g/mol, XLogP of 0.17, 19 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis[(E)-3-phenylprop-2-enoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 101270879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).