methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate

C38H58O8Si — CID 146029024

IUPACmethyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate
SMILESCOC(=O)/C=C1\C[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@H](C)OCc2ccccc2)O[C@@](C)(C(C)(C)CO[Si](C)(C)C(C)(C)C)C1O
InChIInChI=1S/C38H58O8Si/c1-27(43-24-28-15-13-12-14-16-28)33(44-25-29-17-19-31(41-8)20-18-29)23-32-21-30(22-34(39)42-9)35(40)38(7,46-32)37(5,6)26-45-47(10,11)36(2,3)4/h12-20,22,27,32-33,35,40H,21,23-26H2,1-11H3/b30-22+/t27-,32-,33+,35?,38+/m0/s1
InChIKeyUEWJKOULDVLZQR-KQQNGLRDSA-N
MW670.96 g/mol
LogP7.63
Rot. Bonds15

About methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate

methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate (PubChem CID 146029024) has the molecular formula C38H58O8Si and a molecular weight of 670.96 g/mol. Its IUPAC name is methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate
PubChem CID146029024
Molecular FormulaC38H58O8Si
Molecular Weight670.96 g/mol
Exact Mass670.39
IUPAC Namemethyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate
SMILESCOC(=O)/C=C1\C[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@H](C)OCc2ccccc2)O[C@@](C)(C(C)(C)CO[Si](C)(C)C(C)(C)C)C1O
InChIInChI=1S/C38H58O8Si/c1-27(43-24-28-15-13-12-14-16-28)33(44-25-29-17-19-31(41-8)20-18-29)23-32-21-30(22-34(39)42-9)35(40)38(7,46-32)37(5,6)26-45-47(10,11)36(2,3)4/h12-20,22,27,32-33,35,40H,21,23-26H2,1-11H3/b30-22+/t27-,32-,33+,35?,38+/m0/s1
InChIKeyUEWJKOULDVLZQR-KQQNGLRDSA-N
XLogP7.63
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.96
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate with MolForge

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Related Compounds

methyl 2-[(2S,3S,6S)-3-hydroxy-2-methoxy-2-[5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-4-ylidene]acetate
CID 123411457
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-4-ylidene]acetate
CID 135067266
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate
CID 91553733
[(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate
CID 118870206
[(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate
CID 11320021
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-phenylmethoxybutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
CID 89003470
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid
CID 123883236
methyl (E,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11234824
(E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one
CID 118281040
(E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione
CID 71154073
[(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate
CID 91095615

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate (CID 146029024) is methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate is COC(=O)/C=C1\C[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@H](C)OCc2ccccc2)O[C@@](C)(C(C)(C)CO[Si](C)(C)C(C)(C)C)C1O.
What is the InChIKey of methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate?
The InChIKey is UEWJKOULDVLZQR-KQQNGLRDSA-N. The full InChI is InChI=1S/C38H58O8Si/c1-27(43-24-28-15-13-12-14-16-28)33(44-25-29-17-19-31(41-8)20-18-29)23-32-21-30(22-34(39)42-9)35(40)38(7,46-32)37(5,6)26-45-47(10,11)36(2,3)4/h12-20,22,27,32-33,35,40H,21,23-26H2,1-11H3/b30-22+/t27-,32-,33+,35?,38+/m0/s1.
What are the key properties of methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate?
methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate has a molecular weight of 670.96 g/mol, XLogP of 7.63, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate is sourced from PubChem (CID 146029024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).