[(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate

C43H52O8Si — CID 101114221

IUPAC[(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate
SMILESC#C[C@@](COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)(O[Si](CC)(CC)CC)[C@H](COC(C)=O)OCc1ccc(OC)cc1
InChIInChI=1S/C43H52O8Si/c1-9-42(51-52(10-2,11-3)12-4,41(31-48-33(5)44)49-30-34-18-24-38(45-6)25-19-34)32-50-43(35-16-14-13-15-17-35,36-20-26-39(46-7)27-21-36)37-22-28-40(47-8)29-23-37/h1,13-29,41H,10-12,30-32H2,2-8H3/t41-,42-/m0/s1
InChIKeyQXFDRYDBTZXROM-COCZKOEFSA-N
MW724.97 g/mol
LogP8.56
Rot. Bonds20

About [(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate

[(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate (PubChem CID 101114221) has the molecular formula C43H52O8Si and a molecular weight of 724.97 g/mol. Its IUPAC name is [(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate
PubChem CID101114221
Molecular FormulaC43H52O8Si
Molecular Weight724.97 g/mol
Exact Mass724.34
IUPAC Name[(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate
SMILESC#C[C@@](COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)(O[Si](CC)(CC)CC)[C@H](COC(C)=O)OCc1ccc(OC)cc1
InChIInChI=1S/C43H52O8Si/c1-9-42(51-52(10-2,11-3)12-4,41(31-48-33(5)44)49-30-34-18-24-38(45-6)25-19-34)32-50-43(35-16-14-13-15-17-35,36-20-26-39(46-7)27-21-36)37-22-28-40(47-8)29-23-37/h1,13-29,41H,10-12,30-32H2,2-8H3/t41-,42-/m0/s1
InChIKeyQXFDRYDBTZXROM-COCZKOEFSA-N
XLogP8.56
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.97
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
[(2R)-4-hydroxy-2-[(4-methoxyphenyl)methoxy]butyl] acetate
CID 11448551
2-amino-N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]propanamide
CID 159349083
[(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
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(4-phenoxyphenyl)methoxy]propan-2-ol
CID 10325161
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate
CID 97294827

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate?
The IUPAC name of [(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate (CID 101114221) is [(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate.
What is the SMILES notation for [(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate?
The canonical SMILES for [(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate is C#C[C@@](COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)(O[Si](CC)(CC)CC)[C@H](COC(C)=O)OCc1ccc(OC)cc1.
What is the InChIKey of [(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate?
The InChIKey is QXFDRYDBTZXROM-COCZKOEFSA-N. The full InChI is InChI=1S/C43H52O8Si/c1-9-42(51-52(10-2,11-3)12-4,41(31-48-33(5)44)49-30-34-18-24-38(45-6)25-19-34)32-50-43(35-16-14-13-15-17-35,36-20-26-39(46-7)27-21-36)37-22-28-40(47-8)29-23-37/h1,13-29,41H,10-12,30-32H2,2-8H3/t41-,42-/m0/s1.
What are the key properties of [(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate?
[(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate has a molecular weight of 724.97 g/mol, XLogP of 8.56, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[(4-methoxyphenyl)methoxy]-3-triethylsilyloxypent-4-ynyl] acetate is sourced from PubChem (CID 101114221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).