(2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-trimethoxyhexane

C21H44O6 — CID 22942432

IUPAC(2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-trimethoxyhexane
SMILESCCC(C)OC[C@H](OC)[C@@H](OC(C)CC)[C@H](OC)[C@@H](COC(C)CC)OC
InChIInChI=1S/C21H44O6/c1-10-15(4)25-13-18(22-7)20(24-9)21(27-17(6)12-3)19(23-8)14-26-16(5)11-2/h15-21H,10-14H2,1-9H3/t15?,16?,17?,18-,19+,20-,21-/m1/s1
InChIKeyYTUCKNOZMZAZBQ-ZZYOGYPHSA-N
MW392.58 g/mol
LogP3.85
Rot. Bonds17

About (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-trimethoxyhexane

(2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-trimethoxyhexane (PubChem CID 22942432) has the molecular formula C21H44O6 and a molecular weight of 392.58 g/mol. Its IUPAC name is (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-trimethoxyhexane.

Molecular Properties

Compound Name(2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-trimethoxyhexane
PubChem CID22942432
Molecular FormulaC21H44O6
Molecular Weight392.58 g/mol
Exact Mass392.31
IUPAC Name(2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-trimethoxyhexane
SMILESCCC(C)OC[C@H](OC)[C@@H](OC(C)CC)[C@H](OC)[C@@H](COC(C)CC)OC
InChIInChI=1S/C21H44O6/c1-10-15(4)25-13-18(22-7)20(24-9)21(27-17(6)12-3)19(23-8)14-26-16(5)11-2/h15-21H,10-14H2,1-9H3/t15?,16?,17?,18-,19+,20-,21-/m1/s1
InChIKeyYTUCKNOZMZAZBQ-ZZYOGYPHSA-N
XLogP3.85
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-trimethoxyhexane?
The IUPAC name of (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-trimethoxyhexane (CID 22942432) is (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-trimethoxyhexane.
What is the SMILES notation for (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-trimethoxyhexane?
The canonical SMILES for (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-trimethoxyhexane is CCC(C)OC[C@H](OC)[C@@H](OC(C)CC)[C@H](OC)[C@@H](COC(C)CC)OC.
What is the InChIKey of (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-trimethoxyhexane?
The InChIKey is YTUCKNOZMZAZBQ-ZZYOGYPHSA-N. The full InChI is InChI=1S/C21H44O6/c1-10-15(4)25-13-18(22-7)20(24-9)21(27-17(6)12-3)19(23-8)14-26-16(5)11-2/h15-21H,10-14H2,1-9H3/t15?,16?,17?,18-,19+,20-,21-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-trimethoxyhexane?
(2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-trimethoxyhexane has a molecular weight of 392.58 g/mol, XLogP of 3.85, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-trimethoxyhexane is sourced from PubChem (CID 22942432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).