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

C24H50O6 — CID 22882762

IUPAC(2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-triethoxyhexane
SMILESCCO[C@@H]([C@H](OC(C)CC)[C@H](COC(C)CC)OCC)[C@@H](COC(C)CC)OCC
InChIInChI=1S/C24H50O6/c1-10-18(7)28-16-21(25-13-4)23(27-15-6)24(30-20(9)12-3)22(26-14-5)17-29-19(8)11-2/h18-24H,10-17H2,1-9H3/t18?,19?,20?,21-,22+,23-,24-/m1/s1
InChIKeyVXHADCWAAYKVON-AXKDYTCKSA-N
MW434.66 g/mol
LogP5.02
Rot. Bonds20

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

(2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-triethoxyhexane (PubChem CID 22882762) has the molecular formula C24H50O6 and a molecular weight of 434.66 g/mol. Its IUPAC name is (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-triethoxyhexane.

Molecular Properties

Compound Name(2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-triethoxyhexane
PubChem CID22882762
Molecular FormulaC24H50O6
Molecular Weight434.66 g/mol
Exact Mass434.36
IUPAC Name(2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-triethoxyhexane
SMILESCCO[C@@H]([C@H](OC(C)CC)[C@H](COC(C)CC)OCC)[C@@H](COC(C)CC)OCC
InChIInChI=1S/C24H50O6/c1-10-18(7)28-16-21(25-13-4)23(27-15-6)24(30-20(9)12-3)22(26-14-5)17-29-19(8)11-2/h18-24H,10-17H2,1-9H3/t18?,19?,20?,21-,22+,23-,24-/m1/s1
InChIKeyVXHADCWAAYKVON-AXKDYTCKSA-N
XLogP5.02
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 55.02
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-triethoxyhexane?
The IUPAC name of (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-triethoxyhexane (CID 22882762) is (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-triethoxyhexane.
What is the SMILES notation for (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-triethoxyhexane?
The canonical SMILES for (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-triethoxyhexane is CCO[C@@H]([C@H](OC(C)CC)[C@H](COC(C)CC)OCC)[C@@H](COC(C)CC)OCC.
What is the InChIKey of (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-triethoxyhexane?
The InChIKey is VXHADCWAAYKVON-AXKDYTCKSA-N. The full InChI is InChI=1S/C24H50O6/c1-10-18(7)28-16-21(25-13-4)23(27-15-6)24(30-20(9)12-3)22(26-14-5)17-29-19(8)11-2/h18-24H,10-17H2,1-9H3/t18?,19?,20?,21-,22+,23-,24-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-triethoxyhexane?
(2S,3R,4R,5R)-1,3,6-tri(butan-2-yloxy)-2,4,5-triethoxyhexane has a molecular weight of 434.66 g/mol, XLogP of 5.02, 20 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-triethoxyhexane is sourced from PubChem (CID 22882762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).