(3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol

C18H34O16 — CID 123896129

About (3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol

(3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol (PubChem CID 123896129) has the molecular formula C18H34O16 and a molecular weight of 506.45 g/mol. Its IUPAC name is (3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol.

Molecular Properties

• Compound Name: (3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
• PubChem CID: 123896129
• Molecular Formula: C18H34O16
• Molecular Weight: 506.45 g/mol
• Exact Mass: 506.18
• IUPAC Name: (3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
• SMILES: OCC1OC(O[C@@H]2C(O)C(O[C@H](C(O)CO)[C@H](O)C(O)CO)OC(CO)[C@H]2O)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C18H34O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)16(11(27)8(4-22)32-18)34-17-13(29)12(28)10(26)7(3-21)31-17/h5-30H,1-4H2/t5?,6?,7?,8?,9-,10-,11-,12+,13?,14?,15-,16+,17?,18?/m1/s1
• InChIKey: IGGRGXIBKYLLRJ-UANVKJCVSA-N
• XLogP: -7.94
• TPSA: 279.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	-7.94
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol?

The IUPAC name of (3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol (CID 123896129) is (3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol.

What is the SMILES notation for (3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol?

The canonical SMILES for (3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol is OCC1OC(O[C@@H]2C(O)C(O[C@H](C(O)CO)[C@H](O)C(O)CO)OC(CO)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol?

The InChIKey is IGGRGXIBKYLLRJ-UANVKJCVSA-N. The full InChI is InChI=1S/C18H34O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)16(11(27)8(4-22)32-18)34-17-13(29)12(28)10(26)7(3-21)31-17/h5-30H,1-4H2/t5?,6?,7?,8?,9-,10-,11-,12+,13?,14?,15-,16+,17?,18?/m1/s1.

What are the key properties of (3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol?

(3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol has a molecular weight of 506.45 g/mol, XLogP of -7.94, 11 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol is sourced from PubChem (CID 123896129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).