[(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate

C19H28O4 — CID 10903298

IUPAC[(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate
SMILESCC(=O)OC1O[C@@H](C(C)(C)C)O[C@@H](CCc2ccccc2)[C@H]1C
InChIInChI=1S/C19H28O4/c1-13-16(12-11-15-9-7-6-8-10-15)22-18(19(3,4)5)23-17(13)21-14(2)20/h6-10,13,16-18H,11-12H2,1-5H3/t13-,16+,17?,18+/m1/s1
InChIKeyTWNMLRKHUVCYSA-DXDGOQJESA-N
MW320.43 g/mol
LogP3.93
Rot. Bonds4

About [(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate

[(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate (PubChem CID 10903298) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate
PubChem CID10903298
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate
SMILESCC(=O)OC1O[C@@H](C(C)(C)C)O[C@@H](CCc2ccccc2)[C@H]1C
InChIInChI=1S/C19H28O4/c1-13-16(12-11-15-9-7-6-8-10-15)22-18(19(3,4)5)23-17(13)21-14(2)20/h6-10,13,16-18H,11-12H2,1-5H3/t13-,16+,17?,18+/m1/s1
InChIKeyTWNMLRKHUVCYSA-DXDGOQJESA-N
XLogP3.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate 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

(2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane
CID 11034443
1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one
CID 101262655
1-[3-(2-phenylethyl)oxiran-2-yl]ethanone
CID 12794803
[(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate
CID 101271158
methyl 2-[(2S,3R,4S,5S)-5-methoxy-4-methyl-2-(2-phenylethyl)oxolan-3-yl]acetate
CID 102465972
2-methyl-6-(2-phenylethyl)oxane-3,4,5-triol
CID 90704833
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate
CID 138975697
[(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 134164473
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate
CID 140807471

Frequently Asked Questions

What is the IUPAC name of [(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate?
The IUPAC name of [(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate (CID 10903298) is [(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate.
What is the SMILES notation for [(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate?
The canonical SMILES for [(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate is CC(=O)OC1O[C@@H](C(C)(C)C)O[C@@H](CCc2ccccc2)[C@H]1C.
What is the InChIKey of [(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate?
The InChIKey is TWNMLRKHUVCYSA-DXDGOQJESA-N. The full InChI is InChI=1S/C19H28O4/c1-13-16(12-11-15-9-7-6-8-10-15)22-18(19(3,4)5)23-17(13)21-14(2)20/h6-10,13,16-18H,11-12H2,1-5H3/t13-,16+,17?,18+/m1/s1.
What are the key properties of [(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate?
[(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate has a molecular weight of 320.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate is sourced from PubChem (CID 10903298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).