(2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one

C44H82O8Si3 — CID 135011422

IUPAC(2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one
SMILESCO[C@@]1(C(C)(C)COCc2ccccc2)O[C@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C/C(=C\CO[Si](C(C)C)(C(C)C)C(C)C)C1=O
InChIInChI=1S/C44H82O8Si3/c1-33(2)55(34(3)4,35(5)6)50-25-24-38-28-39(51-44(46-13,41(38)45)43(11,12)31-48-30-37-22-20-19-21-23-37)29-40(49-32-47-26-27-53(14,15)16)36(7)52-54(17,18)42(8,9)10/h19-24,33-36,39-40H,25-32H2,1-18H3/b38-24+/t36-,39+,40-,44-/m1/s1
InChIKeyQNMXWASAFSMUMQ-OQTOSMDMSA-N
MW823.39 g/mol
LogP11.55
Rot. Bonds23

About (2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one

(2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one (PubChem CID 135011422) has the molecular formula C44H82O8Si3 and a molecular weight of 823.39 g/mol. Its IUPAC name is (2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one.

Molecular Properties

Compound Name(2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one
PubChem CID135011422
Molecular FormulaC44H82O8Si3
Molecular Weight823.39 g/mol
Exact Mass822.53
IUPAC Name(2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one
SMILESCO[C@@]1(C(C)(C)COCc2ccccc2)O[C@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C/C(=C\CO[Si](C(C)C)(C(C)C)C(C)C)C1=O
InChIInChI=1S/C44H82O8Si3/c1-33(2)55(34(3)4,35(5)6)50-25-24-38-28-39(51-44(46-13,41(38)45)43(11,12)31-48-30-37-22-20-19-21-23-37)29-40(49-32-47-26-27-53(14,15)16)36(7)52-54(17,18)42(8,9)10/h19-24,33-36,39-40H,25-32H2,1-18H3/b38-24+/t36-,39+,40-,44-/m1/s1
InChIKeyQNMXWASAFSMUMQ-OQTOSMDMSA-N
XLogP11.55
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.39
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one with MolForge

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Related Compounds

methyl 2-[(4R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 134837499
(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 134837826
(E)-4-((2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethylsilyloxy)butyl)-2-methoxy-3-oxo-tetrahydro-2H-pyran-2-yl)-4-methylpent-2-enal
CID 87214192
(E)-S-ethyl 4-((2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethylsilyloxy)butyl)-2-methoxy-3-oxo-tetrahydro-2H-pyran-2-yl)-4-methylpent-2-enethioate
CID 131733236
[(E,2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-en-3-yl] 2,2-dimethylpropanoate
CID 10876580
[(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate
CID 11103700
[(2S,3S,4S,6R)-2,4-dimethoxy-6-[(2S,3S)-2-methoxy-3-(methoxymethoxy)pent-4-enyl]-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxan-3-yl]oxy-triethylsilane
CID 11180919
(E)-2-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)propyl]-1,3-dioxolan-2-yl]-2-methylhex-4-en-3-one
CID 11216570
(2S,6S,7R)-2-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-one
CID 11228303
[2-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-6-(2-phenylmethoxypenta-3,4-dienyl)pyran-2-yl] acetate
CID 11305983
(2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one
CID 11411896
2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate
CID 11434437

Frequently Asked Questions

What is the IUPAC name of (2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one?
The IUPAC name of (2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one (CID 135011422) is (2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one.
What is the SMILES notation for (2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one?
The canonical SMILES for (2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one is CO[C@@]1(C(C)(C)COCc2ccccc2)O[C@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C/C(=C\CO[Si](C(C)C)(C(C)C)C(C)C)C1=O.
What is the InChIKey of (2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one?
The InChIKey is QNMXWASAFSMUMQ-OQTOSMDMSA-N. The full InChI is InChI=1S/C44H82O8Si3/c1-33(2)55(34(3)4,35(5)6)50-25-24-38-28-39(51-44(46-13,41(38)45)43(11,12)31-48-30-37-22-20-19-21-23-37)29-40(49-32-47-26-27-53(14,15)16)36(7)52-54(17,18)42(8,9)10/h19-24,33-36,39-40H,25-32H2,1-18H3/b38-24+/t36-,39+,40-,44-/m1/s1.
What are the key properties of (2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one?
(2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one has a molecular weight of 823.39 g/mol, XLogP of 11.55, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethoxymethoxy)butyl]-2-methoxy-2-(2-methyl-1-phenylmethoxypropan-2-yl)-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-3-one is sourced from PubChem (CID 135011422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).