1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one

C19H28O3 — CID 101262655

IUPAC1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one
SMILESCC(=O)C[C@H]1C[C@H](CCc2ccccc2)O[C@H](C(C)(C)C)O1
InChIInChI=1S/C19H28O3/c1-14(20)12-17-13-16(21-18(22-17)19(2,3)4)11-10-15-8-6-5-7-9-15/h5-9,16-18H,10-13H2,1-4H3/t16-,17-,18-/m0/s1
InChIKeyWXEWOUMCUMLELC-BZSNNMDCSA-N
MW304.43 g/mol
LogP4.14
Rot. Bonds5

About 1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one

1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one (PubChem CID 101262655) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one
PubChem CID101262655
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one
SMILESCC(=O)C[C@H]1C[C@H](CCc2ccccc2)O[C@H](C(C)(C)C)O1
InChIInChI=1S/C19H28O3/c1-14(20)12-17-13-16(21-18(22-17)19(2,3)4)11-10-15-8-6-5-7-9-15/h5-9,16-18H,10-13H2,1-4H3/t16-,17-,18-/m0/s1
InChIKeyWXEWOUMCUMLELC-BZSNNMDCSA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

[(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate
CID 10903298
4-[(2S,4R,6S)-4-acetamido-6-(2-phenylethyl)oxan-2-yl]benzoic acid
CID 50977390
[(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate
CID 101271158
methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate
CID 10541678
(2R,5S)-5-(2-phenylethyl)oxolan-2-ol
CID 86339415
(2S,5S)-2,5-bis(2-phenylethyl)oxolane
CID 11108749
methyl 2-[(2S,3R,5R)-2,5-bis(2-phenylethyl)oxolan-3-yl]prop-2-enoate
CID 134940795
1-[3-(2-phenylethyl)oxiran-2-yl]ethanone
CID 12794803
N-[2-(2-phenylethyl)oxan-4-yl]acetamide
CID 102519747
2-[(2S,4S,6S)-6-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde
CID 25111300
methyl 2-[(2R,6R)-4-methylidene-6-(2-phenylethyl)oxan-2-yl]acetate
CID 102186278
N-methoxy-N-methyl-2-[(2R,4R,6R)-2-phenyl-6-(4-phenylbutyl)-1,3-dioxan-4-yl]acetamide
CID 11211665

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one?
The IUPAC name of 1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one (CID 101262655) is 1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one?
The canonical SMILES for 1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one is CC(=O)C[C@H]1C[C@H](CCc2ccccc2)O[C@H](C(C)(C)C)O1.
What is the InChIKey of 1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one?
The InChIKey is WXEWOUMCUMLELC-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H28O3/c1-14(20)12-17-13-16(21-18(22-17)19(2,3)4)11-10-15-8-6-5-7-9-15/h5-9,16-18H,10-13H2,1-4H3/t16-,17-,18-/m0/s1.
What are the key properties of 1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one?
1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one has a molecular weight of 304.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one is sourced from PubChem (CID 101262655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).