[(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate

C19H34O4 — CID 101168552

IUPAC[(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate
SMILESC=C[C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)COC(=O)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C19H34O4/c1-10-12(2)15-14(4)16(23-19(8,9)22-15)13(3)11-21-17(20)18(5,6)7/h10,12-16H,1,11H2,2-9H3/t12-,13-,14+,15-,16+/m0/s1
InChIKeyWSCIHDZKGAEFDI-ARKGTOAJSA-N
MW326.48 g/mol
LogP4.19
Rot. Bonds5

About [(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate

[(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate (PubChem CID 101168552) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is [(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate
PubChem CID101168552
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name[(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate
SMILESC=C[C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)COC(=O)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C19H34O4/c1-10-12(2)15-14(4)16(23-19(8,9)22-15)13(3)11-21-17(20)18(5,6)7/h10,12-16H,1,11H2,2-9H3/t12-,13-,14+,15-,16+/m0/s1
InChIKeyWSCIHDZKGAEFDI-ARKGTOAJSA-N
XLogP4.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[(4R,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate
CID 25140842
[(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate
CID 59169519
[(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate
CID 10620195
(4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride
CID 102223369
(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 101484701
[(E,4R)-4-[(1S,3R,4R,5S,6R)-6-bromo-8-(hydroxymethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enyl] 2,2-dimethylpropanoate
CID 101264018
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
[(E,6R)-6-[(4S,5S,6S)-6-[(Z)-2-iodoethenyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-5-methylhept-4-enyl] 2,2-dimethylpropanoate
CID 132595357
2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate
CID 71100977
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14238831
[(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate
CID 15197336
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate (CID 101168552) is [(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate is C=C[C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)COC(=O)C(C)(C)C)[C@@H]1C.
What is the InChIKey of [(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate?
The InChIKey is WSCIHDZKGAEFDI-ARKGTOAJSA-N. The full InChI is InChI=1S/C19H34O4/c1-10-12(2)15-14(4)16(23-19(8,9)22-15)13(3)11-21-17(20)18(5,6)7/h10,12-16H,1,11H2,2-9H3/t12-,13-,14+,15-,16+/m0/s1.
What are the key properties of [(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate?
[(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate has a molecular weight of 326.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101168552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).