(2R,3R,4R,5S)-2,3,5-triethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane

C30H62O6 — CID 22942431

IUPAC(2R,3R,4R,5S)-2,3,5-triethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane
SMILESCCO[C@@H]([C@H](OC(C)CC(C)C)[C@H](COC(C)CC(C)C)OCC)[C@@H](COC(C)CC(C)C)OCC
InChIInChI=1S/C30H62O6/c1-13-31-27(19-34-24(10)16-21(4)5)29(33-15-3)30(36-26(12)18-23(8)9)28(32-14-2)20-35-25(11)17-22(6)7/h21-30H,13-20H2,1-12H3/t24?,25?,26?,27-,28+,29-,30-/m1/s1
InChIKeyMXUKHYZOVPJSOU-SHWVOFQVSA-N
MW518.82 g/mol
LogP6.92
Rot. Bonds23

About (2R,3R,4R,5S)-2,3,5-triethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane

(2R,3R,4R,5S)-2,3,5-triethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane (PubChem CID 22942431) has the molecular formula C30H62O6 and a molecular weight of 518.82 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2,3,5-triethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2,3,5-triethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane
PubChem CID22942431
Molecular FormulaC30H62O6
Molecular Weight518.82 g/mol
Exact Mass518.45
IUPAC Name(2R,3R,4R,5S)-2,3,5-triethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane
SMILESCCO[C@@H]([C@H](OC(C)CC(C)C)[C@H](COC(C)CC(C)C)OCC)[C@@H](COC(C)CC(C)C)OCC
InChIInChI=1S/C30H62O6/c1-13-31-27(19-34-24(10)16-21(4)5)29(33-15-3)30(36-26(12)18-23(8)9)28(32-14-2)20-35-25(11)17-22(6)7/h21-30H,13-20H2,1-12H3/t24?,25?,26?,27-,28+,29-,30-/m1/s1
InChIKeyMXUKHYZOVPJSOU-SHWVOFQVSA-N
XLogP6.92
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.82
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2,3,5-triethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane?
The IUPAC name of (2R,3R,4R,5S)-2,3,5-triethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane (CID 22942431) is (2R,3R,4R,5S)-2,3,5-triethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane.
What is the SMILES notation for (2R,3R,4R,5S)-2,3,5-triethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane?
The canonical SMILES for (2R,3R,4R,5S)-2,3,5-triethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane is CCO[C@@H]([C@H](OC(C)CC(C)C)[C@H](COC(C)CC(C)C)OCC)[C@@H](COC(C)CC(C)C)OCC.
What is the InChIKey of (2R,3R,4R,5S)-2,3,5-triethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane?
The InChIKey is MXUKHYZOVPJSOU-SHWVOFQVSA-N. The full InChI is InChI=1S/C30H62O6/c1-13-31-27(19-34-24(10)16-21(4)5)29(33-15-3)30(36-26(12)18-23(8)9)28(32-14-2)20-35-25(11)17-22(6)7/h21-30H,13-20H2,1-12H3/t24?,25?,26?,27-,28+,29-,30-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2,3,5-triethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane?
(2R,3R,4R,5S)-2,3,5-triethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane has a molecular weight of 518.82 g/mol, XLogP of 6.92, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2,3,5-triethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane is sourced from PubChem (CID 22942431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).