tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate

C26H40O5 — CID 67214986

IUPACtert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(Cc1ccccc1)OCC1CCC[C@H](OC2CCCCO2)C1
InChIInChI=1S/C26H40O5/c1-25(2,3)31-24(27)26(4,18-20-11-6-5-7-12-20)29-19-21-13-10-14-22(17-21)30-23-15-8-9-16-28-23/h5-7,11-12,21-23H,8-10,13-19H2,1-4H3/t21?,22-,23?,26?/m0/s1
InChIKeyDWEFZLPZSKHBIE-SITABEDOSA-N
MW432.60 g/mol
LogP5.45
Rot. Bonds8

About tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate

tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate (PubChem CID 67214986) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate
PubChem CID67214986
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Nametert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(Cc1ccccc1)OCC1CCC[C@H](OC2CCCCO2)C1
InChIInChI=1S/C26H40O5/c1-25(2,3)31-24(27)26(4,18-20-11-6-5-7-12-20)29-19-21-13-10-14-22(17-21)30-23-15-8-9-16-28-23/h5-7,11-12,21-23H,8-10,13-19H2,1-4H3/t21?,22-,23?,26?/m0/s1
InChIKeyDWEFZLPZSKHBIE-SITABEDOSA-N
XLogP5.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate 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 tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate (CID 67214986) is tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate is CC(C)(C)OC(=O)C(C)(Cc1ccccc1)OCC1CCC[C@H](OC2CCCCO2)C1.
What is the InChIKey of tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate?
The InChIKey is DWEFZLPZSKHBIE-SITABEDOSA-N. The full InChI is InChI=1S/C26H40O5/c1-25(2,3)31-24(27)26(4,18-20-11-6-5-7-12-20)29-19-21-13-10-14-22(17-21)30-23-15-8-9-16-28-23/h5-7,11-12,21-23H,8-10,13-19H2,1-4H3/t21?,22-,23?,26?/m0/s1.
What are the key properties of tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate?
tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate has a molecular weight of 432.60 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]-3-phenylpropanoate is sourced from PubChem (CID 67214986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).