(2R,3S,4S,5R,6S)-2-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol

C20H28O11 — CID 162857051

About (2R,3S,4S,5R,6S)-2-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol (PubChem CID 162857051) has the molecular formula C20H28O11 and a molecular weight of 444.43 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6S)-2-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol
• PubChem CID: 162857051
• Molecular Formula: C20H28O11
• Molecular Weight: 444.43 g/mol
• Exact Mass: 444.16
• IUPAC Name: (2R,3S,4S,5R,6S)-2-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol
• SMILES: C=CCc1ccc(O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C20H28O11/c1-2-3-10-4-5-11(22)12(6-10)30-18-16(25)15(24)14(23)13(31-18)7-28-19-17(26)20(27,8-21)9-29-19/h2,4-6,13-19,21-27H,1,3,7-9H2/t13-,14-,15+,16-,17+,18-,19-,20+/m1/s1
• InChIKey: IJQCJDUCBNKRAY-SPTLRSEESA-N
• XLogP: -2.24
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	444.43
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol (CID 162857051) is (2R,3S,4S,5R,6S)-2-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6S)-2-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6S)-2-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol is C=CCc1ccc(O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1.

What is the InChIKey of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol?

The InChIKey is IJQCJDUCBNKRAY-SPTLRSEESA-N. The full InChI is InChI=1S/C20H28O11/c1-2-3-10-4-5-11(22)12(6-10)30-18-16(25)15(24)14(23)13(31-18)7-28-19-17(26)20(27,8-21)9-29-19/h2,4-6,13-19,21-27H,1,3,7-9H2/t13-,14-,15+,16-,17+,18-,19-,20+/m1/s1.

What are the key properties of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol?

(2R,3S,4S,5R,6S)-2-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol has a molecular weight of 444.43 g/mol, XLogP of -2.24, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6S)-2-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-hydroxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 162857051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).