(2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H36O9 — CID 163158546

About (2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163158546) has the molecular formula C21H36O9 and a molecular weight of 432.51 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163158546
• Molecular Formula: C21H36O9
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.24
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](OC2CC3CCCCC3OC2C2CCC(O)C(O)C2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H36O9/c22-9-16-17(25)18(26)19(27)21(30-16)29-15-8-10-3-1-2-4-14(10)28-20(15)11-5-6-12(23)13(24)7-11/h10-27H,1-9H2/t10?,11?,12?,13?,14?,15?,16-,17-,18+,19-,20?,21-/m1/s1
• InChIKey: VKPJVVOETHQIAT-BXFMGPBFSA-N
• XLogP: -0.96
• TPSA: 149.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163158546) is (2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](OC2CC3CCCCC3OC2C2CCC(O)C(O)C2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is VKPJVVOETHQIAT-BXFMGPBFSA-N. The full InChI is InChI=1S/C21H36O9/c22-9-16-17(25)18(26)19(27)21(30-16)29-15-8-10-3-1-2-4-14(10)28-20(15)11-5-6-12(23)13(24)7-11/h10-27H,1-9H2/t10?,11?,12?,13?,14?,15?,16-,17-,18+,19-,20?,21-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 432.51 g/mol, XLogP of -0.96, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163158546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).