tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate

C25H38O6 — CID 134843264

IUPACtert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate
SMILESCOc1ccc(COC[C@H](C)C[C@@H]2C[C@H](O)C[C@H](C/C=C/C(=O)OC(C)(C)C)O2)cc1
InChIInChI=1S/C25H38O6/c1-18(16-29-17-19-9-11-21(28-5)12-10-19)13-23-15-20(26)14-22(30-23)7-6-8-24(27)31-25(2,3)4/h6,8-12,18,20,22-23,26H,7,13-17H2,1-5H3/b8-6+/t18-,20-,22+,23-/m1/s1
InChIKeySAUSIMUYNNMLCO-QQLHVGGQSA-N
MW434.57 g/mol
LogP4.43
Rot. Bonds10

About tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate

tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate (PubChem CID 134843264) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate
PubChem CID134843264
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Nametert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate
SMILESCOc1ccc(COC[C@H](C)C[C@@H]2C[C@H](O)C[C@H](C/C=C/C(=O)OC(C)(C)C)O2)cc1
InChIInChI=1S/C25H38O6/c1-18(16-29-17-19-9-11-21(28-5)12-10-19)13-23-15-20(26)14-22(30-23)7-6-8-24(27)31-25(2,3)4/h6,8-12,18,20,22-23,26H,7,13-17H2,1-5H3/b8-6+/t18-,20-,22+,23-/m1/s1
InChIKeySAUSIMUYNNMLCO-QQLHVGGQSA-N
XLogP4.43
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate
CID 134843483
methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate
CID 11003283
methyl (E)-4-[(2S,4R)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]but-2-enoate
CID 11393976
tert-butyl (3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanoate
CID 11278776
(4S,7E,10R)-4-[tert-butyl(dimethyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-10-methylundeca-1,7-dien-6-one
CID 134843160
methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate
CID 135027244
methyl (E,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11234824
(2R,6R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-[(Z)-4-[(4-methoxyphenyl)methoxy]but-2-enyl]-3,6-dihydro-2H-pyran
CID 11486359
ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate
CID 11015412
ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate
CID 45101568
tert-butyl 2-[[4-[2-[(4-methoxyphenyl)methoxy]ethylamino]-2-methylbutyl]amino]acetate
CID 70912107
methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate
CID 10063989

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate?
The IUPAC name of tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate (CID 134843264) is tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate?
The canonical SMILES for tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate is COc1ccc(COC[C@H](C)C[C@@H]2C[C@H](O)C[C@H](C/C=C/C(=O)OC(C)(C)C)O2)cc1.
What is the InChIKey of tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate?
The InChIKey is SAUSIMUYNNMLCO-QQLHVGGQSA-N. The full InChI is InChI=1S/C25H38O6/c1-18(16-29-17-19-9-11-21(28-5)12-10-19)13-23-15-20(26)14-22(30-23)7-6-8-24(27)31-25(2,3)4/h6,8-12,18,20,22-23,26H,7,13-17H2,1-5H3/b8-6+/t18-,20-,22+,23-/m1/s1.
What are the key properties of tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate?
tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate has a molecular weight of 434.57 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate is sourced from PubChem (CID 134843264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).