(2S,3S,5S)-2-[(3R,4R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

C18H32O14 — CID 121296396

About (2S,3S,5S)-2-[(3R,4R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3S,5S)-2-[(3R,4R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 121296396) has the molecular formula C18H32O14 and a molecular weight of 472.44 g/mol. Its IUPAC name is (2S,3S,5S)-2-[(3R,4R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,5S)-2-[(3R,4R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 121296396
• Molecular Formula: C18H32O14
• Molecular Weight: 472.44 g/mol
• Exact Mass: 472.18
• IUPAC Name: (2S,3S,5S)-2-[(3R,4R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1O[C@@H](O[C@@H]2C(O)COC(CO)[C@H]2O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)[C@@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C18H32O14/c1-5-9(22)11(24)13(26)17(29-5)31-15-6(21)4-28-8(3-20)16(15)32-18-14(27)12(25)10(23)7(2-19)30-18/h5-27H,2-4H2,1H3/t5?,6?,7?,8?,9-,10+,11?,12?,13+,14+,15-,16-,17+,18+/m1/s1
• InChIKey: TWPORFVWIUYCMD-BIASYANPSA-N
• XLogP: -5.86
• TPSA: 228.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	472.44
LogP ≤ 5	-5.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-[(3R,4R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3S,5S)-2-[(3R,4R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 121296396) is (2S,3S,5S)-2-[(3R,4R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,5S)-2-[(3R,4R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3S,5S)-2-[(3R,4R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is CC1O[C@@H](O[C@@H]2C(O)COC(CO)[C@H]2O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)[C@@H](O)C(O)[C@@H]1O.

What is the InChIKey of (2S,3S,5S)-2-[(3R,4R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is TWPORFVWIUYCMD-BIASYANPSA-N. The full InChI is InChI=1S/C18H32O14/c1-5-9(22)11(24)13(26)17(29-5)31-15-6(21)4-28-8(3-20)16(15)32-18-14(27)12(25)10(23)7(2-19)30-18/h5-27H,2-4H2,1H3/t5?,6?,7?,8?,9-,10+,11?,12?,13+,14+,15-,16-,17+,18+/m1/s1.

What are the key properties of (2S,3S,5S)-2-[(3R,4R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3S,5S)-2-[(3R,4R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 472.44 g/mol, XLogP of -5.86, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5S)-2-[(3R,4R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 121296396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).