(3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol

C17H32O6 — CID 59101140

IUPAC(3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
SMILESCCC1O[C@@H](O[C@@H]2C(O)C(C)OC(CO)[C@@H]2O)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C17H32O6/c1-6-12-9(3)8(2)10(4)17(22-12)23-16-14(19)11(5)21-13(7-18)15(16)20/h8-20H,6-7H2,1-5H3/t8-,9+,10?,11?,12?,13?,14?,15-,16+,17-/m0/s1
InChIKeyLTUIZCFUUIVUSH-NYHMXWFYSA-N
MW332.44 g/mol
LogP0.92
Rot. Bonds4

About (3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol

(3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol (PubChem CID 59101140) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol.

Molecular Properties

Compound Name(3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
PubChem CID59101140
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name(3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
SMILESCCC1O[C@@H](O[C@@H]2C(O)C(C)OC(CO)[C@@H]2O)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C17H32O6/c1-6-12-9(3)8(2)10(4)17(22-12)23-16-14(19)11(5)21-13(7-18)15(16)20/h8-20H,6-7H2,1-5H3/t8-,9+,10?,11?,12?,13?,14?,15-,16+,17-/m0/s1
InChIKeyLTUIZCFUUIVUSH-NYHMXWFYSA-N
XLogP0.92
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol with MolForge

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Launch Full Analysis

Related Compounds

(4R,5R,6R)-4-[(2R,3S,4R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 174061562
4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 59916946
(2S,4S,5S)-2-[(2S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 90181512
2-ethyl-3-[6-ethyl-5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane
CID 22974905
(3R,4R,5R)-2-[(2R,3R,4S)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 166754094
(2S,3S,6S)-2-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4R,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxane
CID 90909875
(3R,4S,6R)-2-ethyl-4-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(4S,5S)-6-ethyl-2,4,5-trimethyloxan-3-yl]oxy-3,5-dimethyloxane
CID 158555305
[(3S,4S,6R)-6-[(3S,4R,6R)-2-(hydroxymethyl)-6-[(3S,4R)-2-(hydroxymethyl)-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methanol
CID 157185741
actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 59042947
(3R,4R,5S,6S)-6-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 91854437
(2R,4R,5R)-2-[(3S,4S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
CID 174153569
(3S,4S,6S)-6-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
CID 91414509

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol?
The IUPAC name of (3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol (CID 59101140) is (3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol.
What is the SMILES notation for (3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol?
The canonical SMILES for (3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol is CCC1O[C@@H](O[C@@H]2C(O)C(C)OC(CO)[C@@H]2O)C(C)[C@@H](C)[C@H]1C.
What is the InChIKey of (3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol?
The InChIKey is LTUIZCFUUIVUSH-NYHMXWFYSA-N. The full InChI is InChI=1S/C17H32O6/c1-6-12-9(3)8(2)10(4)17(22-12)23-16-14(19)11(5)21-13(7-18)15(16)20/h8-20H,6-7H2,1-5H3/t8-,9+,10?,11?,12?,13?,14?,15-,16+,17-/m0/s1.
What are the key properties of (3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol?
(3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol has a molecular weight of 332.44 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol is sourced from PubChem (CID 59101140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).