[(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate

C47H68O10Si2 — CID 11354885

IUPAC[(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate
SMILESC#C[C@@H](Oc1ccccc1)[C@@]1(O[Si](CC)(CC)CC)C[C@H](OCOC)C=C1C#C[C@@](C=O)(O[Si](CC)(CC)CC)[C@H](COC(=O)C(C)(C)C)OCc1ccc(OC)cc1
InChIInChI=1S/C47H68O10Si2/c1-13-42(55-40-23-21-20-22-24-40)47(57-59(17-5,18-6)19-7)32-41(54-36-50-11)31-38(47)29-30-46(35-48,56-58(14-2,15-3)16-4)43(34-53-44(49)45(8,9)10)52-33-37-25-27-39(51-12)28-26-37/h1,20-28,31,35,41-43H,14-19,32-34,36H2,2-12H3/t41-,42-,43+,46+,47-/m1/s1
InChIKeyCTWMJWUZTMCTMO-WCUFMNNQSA-N
MW849.22 g/mol
LogP9.29
Rot. Bonds24

About [(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate

[(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate (PubChem CID 11354885) has the molecular formula C47H68O10Si2 and a molecular weight of 849.22 g/mol. Its IUPAC name is [(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate
PubChem CID11354885
Molecular FormulaC47H68O10Si2
Molecular Weight849.22 g/mol
Exact Mass848.44
IUPAC Name[(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate
SMILESC#C[C@@H](Oc1ccccc1)[C@@]1(O[Si](CC)(CC)CC)C[C@H](OCOC)C=C1C#C[C@@](C=O)(O[Si](CC)(CC)CC)[C@H](COC(=O)C(C)(C)C)OCc1ccc(OC)cc1
InChIInChI=1S/C47H68O10Si2/c1-13-42(55-40-23-21-20-22-24-40)47(57-59(17-5,18-6)19-7)32-41(54-36-50-11)31-38(47)29-30-46(35-48,56-58(14-2,15-3)16-4)43(34-53-44(49)45(8,9)10)52-33-37-25-27-39(51-12)28-26-37/h1,20-28,31,35,41-43H,14-19,32-34,36H2,2-12H3/t41-,42-,43+,46+,47-/m1/s1
InChIKeyCTWMJWUZTMCTMO-WCUFMNNQSA-N
XLogP9.29
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.22
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-[4-[(1R)-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-4-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-1-ynyl]-1-trimethylsilyloxycyclopent-2-en-1-yl]prop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102074143
[(3S)-3-[4-[(1R)-1-[(1R,4S)-2-[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4-methoxyphenyl)methoxy]pent-1-ynyl]-4-(methoxymethoxy)-1-triethylsilyloxycyclopent-2-en-1-yl]-3-trimethylsilylprop-2-ynoxy]-3-chloro-5-(methoxymethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
CID 11491879
[(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate
CID 101114221
[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane
CID 102074139
(3S)-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-5-phenylmethoxypentanal
CID 53362814
[(2R)-2-[(4-methoxyphenyl)methoxy]-4-oxobutyl] 2,2-dimethylpropanoate
CID 11077714
(3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal
CID 10653228
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
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
CID 135042567
CID 135042567
[(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
[(3S)-3-(2-hydroxypropan-2-yloxy)-5-[(4-methoxyphenyl)methoxy]pentyl] 2,2-dimethylpropanoate
CID 126636545

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate (CID 11354885) is [(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate is C#C[C@@H](Oc1ccccc1)[C@@]1(O[Si](CC)(CC)CC)C[C@H](OCOC)C=C1C#C[C@@](C=O)(O[Si](CC)(CC)CC)[C@H](COC(=O)C(C)(C)C)OCc1ccc(OC)cc1.
What is the InChIKey of [(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate?
The InChIKey is CTWMJWUZTMCTMO-WCUFMNNQSA-N. The full InChI is InChI=1S/C47H68O10Si2/c1-13-42(55-40-23-21-20-22-24-40)47(57-59(17-5,18-6)19-7)32-41(54-36-50-11)31-38(47)29-30-46(35-48,56-58(14-2,15-3)16-4)43(34-53-44(49)45(8,9)10)52-33-37-25-27-39(51-12)28-26-37/h1,20-28,31,35,41-43H,14-19,32-34,36H2,2-12H3/t41-,42-,43+,46+,47-/m1/s1.
What are the key properties of [(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate?
[(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate has a molecular weight of 849.22 g/mol, XLogP of 9.29, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-formyl-5-[(3S,5R)-3-(methoxymethoxy)-5-[(1R)-1-phenoxyprop-2-ynyl]-5-triethylsilyloxycyclopenten-1-yl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11354885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).