(2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C14H26O8 — CID 10958239

IUPAC(2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCCC2(O)CCC(O)CC2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H26O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h8-13,15-20H,1-7H2/t8?,9-,10-,11+,12-,13-,14?/m1/s1
InChIKeyZVHXRQYGDOHSKK-SHSRKONYSA-N
MW322.35 g/mol
LogP-2.14
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10958239) has the molecular formula C14H26O8 and a molecular weight of 322.35 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10958239
Molecular FormulaC14H26O8
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Name(2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCCC2(O)CCC(O)CC2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H26O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h8-13,15-20H,1-7H2/t8?,9-,10-,11+,12-,13-,14?/m1/s1
InChIKeyZVHXRQYGDOHSKK-SHSRKONYSA-N
XLogP-2.14
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.35
LogP ≤ 5-2.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10958239) is (2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](OCCC2(O)CCC(O)CC2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZVHXRQYGDOHSKK-SHSRKONYSA-N. The full InChI is InChI=1S/C14H26O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h8-13,15-20H,1-7H2/t8?,9-,10-,11+,12-,13-,14?/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 322.35 g/mol, XLogP of -2.14, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[2-(1,4-dihydroxycyclohexyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10958239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).