4-[1,2,2-tris(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]cyclohexan-1-ol

C26H40O4 — CID 23158066

IUPAC4-[1,2,2-tris(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]cyclohexan-1-ol
SMILESOC1CCC(C(C2CCC3OC3C2)C(C2CCC3OC3C2)C2CCC3OC3C2)CC1
InChIInChI=1S/C26H40O4/c27-18-6-1-14(2-7-18)25(15-3-8-19-22(11-15)28-19)26(16-4-9-20-23(12-16)29-20)17-5-10-21-24(13-17)30-21/h14-27H,1-13H2
InChIKeyVWARAMXVCIOXPV-UHFFFAOYSA-N
MW416.60 g/mol
LogP4.47
Rot. Bonds5

About 4-[1,2,2-tris(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]cyclohexan-1-ol

4-[1,2,2-tris(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]cyclohexan-1-ol (PubChem CID 23158066) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 4-[1,2,2-tris(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[1,2,2-tris(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]cyclohexan-1-ol
PubChem CID23158066
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name4-[1,2,2-tris(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]cyclohexan-1-ol
SMILESOC1CCC(C(C2CCC3OC3C2)C(C2CCC3OC3C2)C2CCC3OC3C2)CC1
InChIInChI=1S/C26H40O4/c27-18-6-1-14(2-7-18)25(15-3-8-19-22(11-15)28-19)26(16-4-9-20-23(12-16)29-20)17-5-10-21-24(13-17)30-21/h14-27H,1-13H2
InChIKeyVWARAMXVCIOXPV-UHFFFAOYSA-N
XLogP4.47
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
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 4-[1,2,2-tris(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]cyclohexan-1-ol?
The IUPAC name of 4-[1,2,2-tris(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]cyclohexan-1-ol (CID 23158066) is 4-[1,2,2-tris(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[1,2,2-tris(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]cyclohexan-1-ol?
The canonical SMILES for 4-[1,2,2-tris(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]cyclohexan-1-ol is OC1CCC(C(C2CCC3OC3C2)C(C2CCC3OC3C2)C2CCC3OC3C2)CC1.
What is the InChIKey of 4-[1,2,2-tris(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]cyclohexan-1-ol?
The InChIKey is VWARAMXVCIOXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c27-18-6-1-14(2-7-18)25(15-3-8-19-22(11-15)28-19)26(16-4-9-20-23(12-16)29-20)17-5-10-21-24(13-17)30-21/h14-27H,1-13H2.
What are the key properties of 4-[1,2,2-tris(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]cyclohexan-1-ol?
4-[1,2,2-tris(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]cyclohexan-1-ol has a molecular weight of 416.60 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2,2-tris(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 23158066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).