(2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H32O16 — CID 163103971

About (2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163103971) has the molecular formula C21H32O16 and a molecular weight of 540.47 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163103971
• Molecular Formula: C21H32O16
• Molecular Weight: 540.47 g/mol
• Exact Mass: 540.17
• IUPAC Name: (2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H32O16/c22-3-6-8(25)10(27)12(29)17(33-6)35-19-14-20(1-2-32-19,15(31)16-21(14,5-24)36-16)37-18-13(30)11(28)9(26)7(4-23)34-18/h1-2,6-19,22-31H,3-5H2/t6-,7-,8-,9-,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20-,21-/m1/s1
• InChIKey: FHLMLGHLRLFHDS-GWCWXBQISA-N
• XLogP: -6.65
• TPSA: 260.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	540.47
LogP ≤ 5	-6.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163103971) is (2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is FHLMLGHLRLFHDS-GWCWXBQISA-N. The full InChI is InChI=1S/C21H32O16/c22-3-6-8(25)10(27)12(29)17(33-6)35-19-14-20(1-2-32-19,15(31)16-21(14,5-24)36-16)37-18-13(30)11(28)9(26)7(4-23)34-18/h1-2,6-19,22-31H,3-5H2/t6-,7-,8-,9-,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20-,21-/m1/s1.

What are the key properties of (2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 540.47 g/mol, XLogP of -6.65, 7 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163103971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).