[2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate

C19H32O7 — CID 121423055

IUPAC[2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC1CC2OC1C(C(C)(C)O)C2C(C)(C)O
InChIInChI=1S/C19H32O7/c1-7-10(2)17(21)24-9-13(20)25-12-8-11-14(18(3,4)22)15(16(12)26-11)19(5,6)23/h10-12,14-16,22-23H,7-9H2,1-6H3
InChIKeyOUTHKEJAWOFDDX-UHFFFAOYSA-N
MW372.46 g/mol
LogP1.43
Rot. Bonds7

About [2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate

[2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate (PubChem CID 121423055) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is [2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate
PubChem CID121423055
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name[2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC1CC2OC1C(C(C)(C)O)C2C(C)(C)O
InChIInChI=1S/C19H32O7/c1-7-10(2)17(21)24-9-13(20)25-12-8-11-14(18(3,4)22)15(16(12)26-11)19(5,6)23/h10-12,14-16,22-23H,7-9H2,1-6H3
InChIKeyOUTHKEJAWOFDDX-UHFFFAOYSA-N
XLogP1.43
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate?
The IUPAC name of [2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate (CID 121423055) is [2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate.
What is the SMILES notation for [2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate?
The canonical SMILES for [2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate is CCC(C)C(=O)OCC(=O)OC1CC2OC1C(C(C)(C)O)C2C(C)(C)O.
What is the InChIKey of [2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate?
The InChIKey is OUTHKEJAWOFDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O7/c1-7-10(2)17(21)24-9-13(20)25-12-8-11-14(18(3,4)22)15(16(12)26-11)19(5,6)23/h10-12,14-16,22-23H,7-9H2,1-6H3.
What are the key properties of [2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate?
[2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate has a molecular weight of 372.46 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5,6-bis(2-hydroxypropan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylbutanoate is sourced from PubChem (CID 121423055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).