tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate

C37H54O9Si — CID 11250924

IUPACtert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate
SMILESCC[Si](CC)(CC)O[C@@H](COCc1ccccc1)CC(=O)/C=C(\O)C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)O[C@H](c2ccc(OC)cc2)O1
InChIInChI=1S/C37H54O9Si/c1-8-47(9-2,10-3)46-34(26-42-25-27-14-12-11-13-15-27)22-30(39)20-29(38)21-32-23-33(24-35(40)45-37(4,5)6)44-36(43-32)28-16-18-31(41-7)19-17-28/h11-20,32-34,36,38H,8-10,21-26H2,1-7H3/b29-20-/t32-,33-,34-,36-/m1/s1
InChIKeyIHPNCOJDAGYCLD-NHLXRDFWSA-N
MW670.92 g/mol
LogP8.00
Rot. Bonds18

About tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate (PubChem CID 11250924) has the molecular formula C37H54O9Si and a molecular weight of 670.92 g/mol. Its IUPAC name is tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate
PubChem CID11250924
Molecular FormulaC37H54O9Si
Molecular Weight670.92 g/mol
Exact Mass670.35
IUPAC Nametert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate
SMILESCC[Si](CC)(CC)O[C@@H](COCc1ccccc1)CC(=O)/C=C(\O)C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)O[C@H](c2ccc(OC)cc2)O1
InChIInChI=1S/C37H54O9Si/c1-8-47(9-2,10-3)46-34(26-42-25-27-14-12-11-13-15-27)22-30(39)20-29(38)21-32-23-33(24-35(40)45-37(4,5)6)44-36(43-32)28-16-18-31(41-7)19-17-28/h11-20,32-34,36,38H,8-10,21-26H2,1-7H3/b29-20-/t32-,33-,34-,36-/m1/s1
InChIKeyIHPNCOJDAGYCLD-NHLXRDFWSA-N
XLogP8.00
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.92
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate
CID 141144688
(2R,10S)-1-[(2R,3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-11-[(4-methoxyphenyl)methoxy]-2-methyl-10-triethylsilyloxyundec-6-yne-3,8-dione
CID 11468714
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
tert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate
CID 71579035
ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate
CID 72711236
(2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane
CID 102019920
(2S,3R,4S)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3-triethylsilyloxypentanal
CID 11176467
tert-butyl-[(2S,5R,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-1-[(2S,4S,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]octan-2-yl]oxy-dimethylsilane
CID 11722008
tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate
CID 21040751
tert-butyl (3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanoate
CID 11278776
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
tert-butyl (3R)-3-hydroxy-3-[(2S,3S)-3-[(2Z,4S,7E)-9-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-4-triethylsilyloxynona-2,7-dienyl]-2-methyloxiran-2-yl]propanoate
CID 23584830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate (CID 11250924) is tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate is CC[Si](CC)(CC)O[C@@H](COCc1ccccc1)CC(=O)/C=C(\O)C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)O[C@H](c2ccc(OC)cc2)O1.
What is the InChIKey of tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is IHPNCOJDAGYCLD-NHLXRDFWSA-N. The full InChI is InChI=1S/C37H54O9Si/c1-8-47(9-2,10-3)46-34(26-42-25-27-14-12-11-13-15-27)22-30(39)20-29(38)21-32-23-33(24-35(40)45-37(4,5)6)44-36(43-32)28-16-18-31(41-7)19-17-28/h11-20,32-34,36,38H,8-10,21-26H2,1-7H3/b29-20-/t32-,33-,34-,36-/m1/s1.
What are the key properties of tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 670.92 g/mol, XLogP of 8.00, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,4R,6S)-6-[(Z,6R)-2-hydroxy-4-oxo-7-phenylmethoxy-6-triethylsilyloxyhept-2-enyl]-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11250924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).