(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(4-hydroxyphenoxy)methyl]oxane-3,4,5-triol

C18H26O12 — CID 66714332

About (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(4-hydroxyphenoxy)methyl]oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(4-hydroxyphenoxy)methyl]oxane-3,4,5-triol (PubChem CID 66714332) has the molecular formula C18H26O12 and a molecular weight of 434.39 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(4-hydroxyphenoxy)methyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(4-hydroxyphenoxy)methyl]oxane-3,4,5-triol
• PubChem CID: 66714332
• Molecular Formula: C18H26O12
• Molecular Weight: 434.39 g/mol
• Exact Mass: 434.14
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(4-hydroxyphenoxy)methyl]oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C18H26O12/c19-5-10-13(23)16(26)18(7-20,29-10)30-17-15(25)14(24)12(22)11(28-17)6-27-9-3-1-8(21)2-4-9/h1-4,10-17,19-26H,5-7H2/t10-,11-,12-,13-,14+,15-,16+,17-,18+/m1/s1
• InChIKey: UDBZMMPVYRBLMJ-KUYJNOMUSA-N
• XLogP: -3.60
• TPSA: 198.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	434.39
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(4-hydroxyphenoxy)methyl]oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(4-hydroxyphenoxy)methyl]oxane-3,4,5-triol (CID 66714332) is (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(4-hydroxyphenoxy)methyl]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(4-hydroxyphenoxy)methyl]oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(4-hydroxyphenoxy)methyl]oxane-3,4,5-triol is OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(4-hydroxyphenoxy)methyl]oxane-3,4,5-triol?

The InChIKey is UDBZMMPVYRBLMJ-KUYJNOMUSA-N. The full InChI is InChI=1S/C18H26O12/c19-5-10-13(23)16(26)18(7-20,29-10)30-17-15(25)14(24)12(22)11(28-17)6-27-9-3-1-8(21)2-4-9/h1-4,10-17,19-26H,5-7H2/t10-,11-,12-,13-,14+,15-,16+,17-,18+/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(4-hydroxyphenoxy)methyl]oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(4-hydroxyphenoxy)methyl]oxane-3,4,5-triol has a molecular weight of 434.39 g/mol, XLogP of -3.60, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(4-hydroxyphenoxy)methyl]oxane-3,4,5-triol is sourced from PubChem (CID 66714332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).