3-[1,3,4-tris(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl]-7-oxabicyclo[4.1.0]heptane

C28H42O4 — CID 20735775

IUPAC3-[1,3,4-tris(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1CC(C1CCC2OC2C1)C(CC1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C28H42O4/c1-5-21-25(29-21)11-15(1)9-19(17-3-7-23-27(13-17)31-23)20(18-4-8-24-28(14-18)32-24)10-16-2-6-22-26(12-16)30-22/h15-28H,1-14H2
InChIKeyOPGYYGRGHFMZIS-UHFFFAOYSA-N
MW442.64 g/mol
LogP5.27
Rot. Bonds7

About 3-[1,3,4-tris(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl]-7-oxabicyclo[4.1.0]heptane

3-[1,3,4-tris(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 20735775) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 3-[1,3,4-tris(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[1,3,4-tris(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl]-7-oxabicyclo[4.1.0]heptane
PubChem CID20735775
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name3-[1,3,4-tris(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1CC(C1CCC2OC2C1)C(CC1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C28H42O4/c1-5-21-25(29-21)11-15(1)9-19(17-3-7-23-27(13-17)31-23)20(18-4-8-24-28(14-18)32-24)10-16-2-6-22-26(12-16)30-22/h15-28H,1-14H2
InChIKeyOPGYYGRGHFMZIS-UHFFFAOYSA-N
XLogP5.27
TPSA50.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3,4-tris(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[1,3,4-tris(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl]-7-oxabicyclo[4.1.0]heptane (CID 20735775) is 3-[1,3,4-tris(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[1,3,4-tris(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[1,3,4-tris(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl]-7-oxabicyclo[4.1.0]heptane is C1CC2OC2CC1CC(C1CCC2OC2C1)C(CC1CCC2OC2C1)C1CCC2OC2C1.
What is the InChIKey of 3-[1,3,4-tris(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is OPGYYGRGHFMZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c1-5-21-25(29-21)11-15(1)9-19(17-3-7-23-27(13-17)31-23)20(18-4-8-24-28(14-18)32-24)10-16-2-6-22-26(12-16)30-22/h15-28H,1-14H2.
What are the key properties of 3-[1,3,4-tris(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl]-7-oxabicyclo[4.1.0]heptane?
3-[1,3,4-tris(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 442.64 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3,4-tris(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 20735775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).