(3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one

C49H84O7Si3 — CID 11147286

IUPAC(3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one
SMILESCCCC[C@](CCC(=O)CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1)(O[Si](C)(C)C(C)(C)C)[C@H](C#C[Si](C)(C)C)OCc1ccc(OC)cc1
InChIInChI=1S/C49H84O7Si3/c1-18-19-33-49(56-59(16,17)48(6,7)8,46(32-36-57(11,12)13)54-38-41-23-28-44(52-10)29-24-41)34-30-42(50)25-20-39(2)45(31-35-55-58(14,15)47(3,4)5)53-37-40-21-26-43(51-9)27-22-40/h21-24,26-29,39,45-46H,18-20,25,30-31,33-35,37-38H2,1-17H3/t39-,45+,46-,49+/m0/s1
InChIKeyBPKPLMYUKMIVEH-FVJBJXSOSA-N
MW869.46 g/mol
LogP13.18
Rot. Bonds25

About (3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one

(3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one (PubChem CID 11147286) has the molecular formula C49H84O7Si3 and a molecular weight of 869.46 g/mol. Its IUPAC name is (3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one.

Molecular Properties

Compound Name(3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one
PubChem CID11147286
Molecular FormulaC49H84O7Si3
Molecular Weight869.46 g/mol
Exact Mass868.55
IUPAC Name(3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one
SMILESCCCC[C@](CCC(=O)CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1)(O[Si](C)(C)C(C)(C)C)[C@H](C#C[Si](C)(C)C)OCc1ccc(OC)cc1
InChIInChI=1S/C49H84O7Si3/c1-18-19-33-49(56-59(16,17)48(6,7)8,46(32-36-57(11,12)13)54-38-41-23-28-44(52-10)29-24-41)34-30-42(50)25-20-39(2)45(31-35-55-58(14,15)47(3,4)5)53-37-40-21-26-43(51-9)27-22-40/h21-24,26-29,39,45-46H,18-20,25,30-31,33-35,37-38H2,1-17H3/t39-,45+,46-,49+/m0/s1
InChIKeyBPKPLMYUKMIVEH-FVJBJXSOSA-N
XLogP13.18
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.46
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one with MolForge

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Related Compounds

(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one
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tert-butyl-[(5R)-5-[(1S)-3,3-dibromo-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]non-1-en-5-yl]oxy-dimethylsilane
CID 11082509
4-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yloxymethyl]benzoic acid
CID 68630096
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734
(E)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-7-methyloct-3-ene-2,5-dione
CID 101151252
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol
CID 15606034
[(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate
CID 10746096
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-trimethylsilylpent-4-yn-1-ol
CID 166591836
(Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol
CID 154707062
tert-butyl-[(4S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]dodec-1-en-4-yl]oxy-dimethylsilane
CID 11505055
tert-butyl-[(2R,3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-3-yl]oxy-dimethylsilane
CID 16754070

Frequently Asked Questions

What is the IUPAC name of (3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one?
The IUPAC name of (3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one (CID 11147286) is (3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one.
What is the SMILES notation for (3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one?
The canonical SMILES for (3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one is CCCC[C@](CCC(=O)CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1)(O[Si](C)(C)C(C)(C)C)[C@H](C#C[Si](C)(C)C)OCc1ccc(OC)cc1.
What is the InChIKey of (3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one?
The InChIKey is BPKPLMYUKMIVEH-FVJBJXSOSA-N. The full InChI is InChI=1S/C49H84O7Si3/c1-18-19-33-49(56-59(16,17)48(6,7)8,46(32-36-57(11,12)13)54-38-41-23-28-44(52-10)29-24-41)34-30-42(50)25-20-39(2)45(31-35-55-58(14,15)47(3,4)5)53-37-40-21-26-43(51-9)27-22-40/h21-24,26-29,39,45-46H,18-20,25,30-31,33-35,37-38H2,1-17H3/t39-,45+,46-,49+/m0/s1.
What are the key properties of (3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one?
(3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one has a molecular weight of 869.46 g/mol, XLogP of 13.18, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,10R)-1,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-10-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-trimethylsilylprop-2-ynyl]-4-methyltetradecan-7-one is sourced from PubChem (CID 11147286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).