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

C27H56O6 — CID 22882763

IUPAC(2R,3R,4R,5S)-2,3,5-trimethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane
SMILESCO[C@@H]([C@H](OC(C)CC(C)C)[C@H](COC(C)CC(C)C)OC)[C@@H](COC(C)CC(C)C)OC
InChIInChI=1S/C27H56O6/c1-18(2)13-21(7)31-16-24(28-10)26(30-12)27(33-23(9)15-20(5)6)25(29-11)17-32-22(8)14-19(3)4/h18-27H,13-17H2,1-12H3/t21?,22?,23?,24-,25+,26-,27-/m1/s1
InChIKeyRNMIAOFFPGRDGV-CHPLXJCGSA-N
MW476.74 g/mol
LogP5.75
Rot. Bonds20

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

(2R,3R,4R,5S)-2,3,5-trimethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane (PubChem CID 22882763) has the molecular formula C27H56O6 and a molecular weight of 476.74 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2,3,5-trimethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2,3,5-trimethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane
PubChem CID22882763
Molecular FormulaC27H56O6
Molecular Weight476.74 g/mol
Exact Mass476.41
IUPAC Name(2R,3R,4R,5S)-2,3,5-trimethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane
SMILESCO[C@@H]([C@H](OC(C)CC(C)C)[C@H](COC(C)CC(C)C)OC)[C@@H](COC(C)CC(C)C)OC
InChIInChI=1S/C27H56O6/c1-18(2)13-21(7)31-16-24(28-10)26(30-12)27(33-23(9)15-20(5)6)25(29-11)17-32-22(8)14-19(3)4/h18-27H,13-17H2,1-12H3/t21?,22?,23?,24-,25+,26-,27-/m1/s1
InChIKeyRNMIAOFFPGRDGV-CHPLXJCGSA-N
XLogP5.75
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 55.75
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-trimethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane?
The IUPAC name of (2R,3R,4R,5S)-2,3,5-trimethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane (CID 22882763) is (2R,3R,4R,5S)-2,3,5-trimethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane.
What is the SMILES notation for (2R,3R,4R,5S)-2,3,5-trimethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane?
The canonical SMILES for (2R,3R,4R,5S)-2,3,5-trimethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane is CO[C@@H]([C@H](OC(C)CC(C)C)[C@H](COC(C)CC(C)C)OC)[C@@H](COC(C)CC(C)C)OC.
What is the InChIKey of (2R,3R,4R,5S)-2,3,5-trimethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane?
The InChIKey is RNMIAOFFPGRDGV-CHPLXJCGSA-N. The full InChI is InChI=1S/C27H56O6/c1-18(2)13-21(7)31-16-24(28-10)26(30-12)27(33-23(9)15-20(5)6)25(29-11)17-32-22(8)14-19(3)4/h18-27H,13-17H2,1-12H3/t21?,22?,23?,24-,25+,26-,27-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2,3,5-trimethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane?
(2R,3R,4R,5S)-2,3,5-trimethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane has a molecular weight of 476.74 g/mol, XLogP of 5.75, 20 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-trimethoxy-1,4,6-tris(4-methylpentan-2-yloxy)hexane is sourced from PubChem (CID 22882763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).