(2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane

C21H32O2 — CID 11034443

IUPAC(2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane
SMILESC=C[C@H](C)[C@H]1O[C@H](C(C)(C)C)O[C@H](CCc2ccccc2)[C@H]1C
InChIInChI=1S/C21H32O2/c1-7-15(2)19-16(3)18(22-20(23-19)21(4,5)6)14-13-17-11-9-8-10-12-17/h7-12,15-16,18-20H,1,13-14H2,2-6H3/t15-,16+,18+,19+,20+/m0/s1
InChIKeyOSCPKWWPWBDVFH-APQLOABGSA-N
MW316.48 g/mol
LogP5.23
Rot. Bonds5

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

(2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane (PubChem CID 11034443) has the molecular formula C21H32O2 and a molecular weight of 316.48 g/mol. Its IUPAC name is (2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane.

Molecular Properties

Compound Name(2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane
PubChem CID11034443
Molecular FormulaC21H32O2
Molecular Weight316.48 g/mol
Exact Mass316.24
IUPAC Name(2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane
SMILESC=C[C@H](C)[C@H]1O[C@H](C(C)(C)C)O[C@H](CCc2ccccc2)[C@H]1C
InChIInChI=1S/C21H32O2/c1-7-15(2)19-16(3)18(22-20(23-19)21(4,5)6)14-13-17-11-9-8-10-12-17/h7-12,15-16,18-20H,1,13-14H2,2-6H3/t15-,16+,18+,19+,20+/m0/s1
InChIKeyOSCPKWWPWBDVFH-APQLOABGSA-N
XLogP5.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane with MolForge

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Related Compounds

[(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate
CID 10903298
dibenzyl-[[(4S,5S)-2-tert-butyl-5-[[dibenzyl(methyl)azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl]-methylazanium
CID 101215737
[(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 134164473
1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one
CID 101262655
2-methyl-6-(2-phenylethyl)oxane-3,4,5-triol
CID 90704833
(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
CID 15482722
(2R,3R)-2-(methoxymethyl)-3-(2-phenylethyl)oxirane
CID 131860879
dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
CID 23661395
[(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene
CID 135061212
1-[3-(2-phenylethyl)oxiran-2-yl]ethanone
CID 12794803
(2S)-4-methyl-2-(2-phenylethyl)-1,3-dioxolane
CID 59041484
2-ethenyl-3-methyl-5-phenylpentan-1-ol
CID 129208620

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane?
The IUPAC name of (2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane (CID 11034443) is (2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane.
What is the SMILES notation for (2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane?
The canonical SMILES for (2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane is C=C[C@H](C)[C@H]1O[C@H](C(C)(C)C)O[C@H](CCc2ccccc2)[C@H]1C.
What is the InChIKey of (2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane?
The InChIKey is OSCPKWWPWBDVFH-APQLOABGSA-N. The full InChI is InChI=1S/C21H32O2/c1-7-15(2)19-16(3)18(22-20(23-19)21(4,5)6)14-13-17-11-9-8-10-12-17/h7-12,15-16,18-20H,1,13-14H2,2-6H3/t15-,16+,18+,19+,20+/m0/s1.
What are the key properties of (2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane?
(2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane has a molecular weight of 316.48 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6R)-4-[(2S)-but-3-en-2-yl]-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxane is sourced from PubChem (CID 11034443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).