(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol

C26H48O16 — CID 90899019

About (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol

(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol (PubChem CID 90899019) has the molecular formula C26H48O16 and a molecular weight of 616.65 g/mol. Its IUPAC name is (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol
• PubChem CID: 90899019
• Molecular Formula: C26H48O16
• Molecular Weight: 616.65 g/mol
• Exact Mass: 616.29
• IUPAC Name: (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol
• SMILES: COC[C@@H]1OC(CO)[C@@H](COC[C@@H]2OC(CO)[C@@H](O)[C@@H](COC[C@@H]3OC(CO)[C@@H](COC)[C@@H](O)C3O)C2O)[C@@H](O)C1O
• InChI: InChI=1S/C26H48O16/c1-36-6-12-15(3-27)41-20(26(35)23(12)32)11-39-8-14-21(30)17(5-29)42-19(22(14)31)10-38-7-13-16(4-28)40-18(9-37-2)25(34)24(13)33/h12-35H,3-11H2,1-2H3/t12-,13-,14-,15?,16?,17?,18+,19+,20+,21+,22?,23-,24-,25?,26?/m1/s1
• InChIKey: UDYYAEBKVFDWOB-LFSSEZEXSA-N
• XLogP: -5.39
• TPSA: 246.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.65
LogP ≤ 5	-5.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol?

The IUPAC name of (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol (CID 90899019) is (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol.

What is the SMILES notation for (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol?

The canonical SMILES for (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol is COC[C@@H]1OC(CO)[C@@H](COC[C@@H]2OC(CO)[C@@H](O)[C@@H](COC[C@@H]3OC(CO)[C@@H](COC)[C@@H](O)C3O)C2O)[C@@H](O)C1O.

What is the InChIKey of (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol?

The InChIKey is UDYYAEBKVFDWOB-LFSSEZEXSA-N. The full InChI is InChI=1S/C26H48O16/c1-36-6-12-15(3-27)41-20(26(35)23(12)32)11-39-8-14-21(30)17(5-29)42-19(22(14)31)10-38-7-13-16(4-28)40-18(9-37-2)25(34)24(13)33/h12-35H,3-11H2,1-2H3/t12-,13-,14-,15?,16?,17?,18+,19+,20+,21+,22?,23-,24-,25?,26?/m1/s1.

What are the key properties of (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol?

(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol has a molecular weight of 616.65 g/mol, XLogP of -5.39, 15 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol is sourced from PubChem (CID 90899019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).