tert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate

C19H26O6 — CID 11428059

IUPACtert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate
SMILESC=C[C@@H]1O[C@H](c2ccc(OC)cc2)OC[C@H]1OCC(=O)OC(C)(C)C
InChIInChI=1S/C19H26O6/c1-6-15-16(22-12-17(20)25-19(2,3)4)11-23-18(24-15)13-7-9-14(21-5)10-8-13/h6-10,15-16,18H,1,11-12H2,2-5H3/t15-,16+,18+/m0/s1
InChIKeyOFMIVVSSVUOBRQ-LZLYRXPVSA-N
MW350.41 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate

tert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate (PubChem CID 11428059) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is tert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate
PubChem CID11428059
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Nametert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate
SMILESC=C[C@@H]1O[C@H](c2ccc(OC)cc2)OC[C@H]1OCC(=O)OC(C)(C)C
InChIInChI=1S/C19H26O6/c1-6-15-16(22-12-17(20)25-19(2,3)4)11-23-18(24-15)13-7-9-14(21-5)10-8-13/h6-10,15-16,18H,1,11-12H2,2-5H3/t15-,16+,18+/m0/s1
InChIKeyOFMIVVSSVUOBRQ-LZLYRXPVSA-N
XLogP3.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate with MolForge

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Related Compounds

(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde
CID 132574699
ethyl 2-[[(1S,3R,8S,10R,12S,13R)-12-ethenyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]acetate
CID 177445588
[(2R,4aS,6R,7R,9Z,11aS)-6-ethenyl-2-(4-methoxyphenyl)-4a,6,7,8,11,11a-hexahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-yl]oxy-tert-butyl-diphenylsilane
CID 101470888
(4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane
CID 89375604
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159
(2R)-2-[[(2R,4S,5R)-2-(4-methoxyphenyl)-4-prop-2-enyl-1,3-dioxan-5-yl]oxy]pent-4-en-1-ol
CID 101354260
(4aR,7R,8R,8aS)-2-(4-methoxyphenyl)-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102396251
(2S,4S,5S)-2-(4-methoxyphenyl)-4-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5-methyl-1,3-dioxane
CID 11825831
[(2R,4R,5R)-2-(4-methoxyphenyl)-5-propoxy-1,3-dioxan-4-yl]methanol
CID 71146249
tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate
CID 11787739
(4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167262418
CID 59269508
CID 59269508

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate (CID 11428059) is tert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate is C=C[C@@H]1O[C@H](c2ccc(OC)cc2)OC[C@H]1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate?
The InChIKey is OFMIVVSSVUOBRQ-LZLYRXPVSA-N. The full InChI is InChI=1S/C19H26O6/c1-6-15-16(22-12-17(20)25-19(2,3)4)11-23-18(24-15)13-7-9-14(21-5)10-8-13/h6-10,15-16,18H,1,11-12H2,2-5H3/t15-,16+,18+/m0/s1.
What are the key properties of tert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate?
tert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate has a molecular weight of 350.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate is sourced from PubChem (CID 11428059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).