[(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate

C41H62O13Si2 — CID 10509650

IUPAC[(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](OC(=O)c2ccc(OC)cc2)[C@H](O[C@H]2CO[C@H](OCc3ccccc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C41H62O13Si2/c1-10-55(11-2,12-3)53-34-27-48-41(38(36(34)54-56(13-4,14-5)15-6)52-39(44)31-21-23-32(45-9)24-22-31)51-33-26-47-40(46-25-30-19-17-16-18-20-30)37(50-29(8)43)35(33)49-28(7)42/h16-24,33-38,40-41H,10-15,25-27H2,1-9H3/t33-,34+,35-,36-,37+,38+,40-,41-/m0/s1
InChIKeyMZGYUWQSSANTPA-FLJYNXPLSA-N
MW819.11 g/mol
LogP7.18
Rot. Bonds20

About [(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate

[(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate (PubChem CID 10509650) has the molecular formula C41H62O13Si2 and a molecular weight of 819.11 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate
PubChem CID10509650
Molecular FormulaC41H62O13Si2
Molecular Weight819.11 g/mol
Exact Mass818.37
IUPAC Name[(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](OC(=O)c2ccc(OC)cc2)[C@H](O[C@H]2CO[C@H](OCc3ccccc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C41H62O13Si2/c1-10-55(11-2,12-3)53-34-27-48-41(38(36(34)54-56(13-4,14-5)15-6)52-39(44)31-21-23-32(45-9)24-22-31)51-33-26-47-40(46-25-30-19-17-16-18-20-30)37(50-29(8)43)35(33)49-28(7)42/h16-24,33-38,40-41H,10-15,25-27H2,1-9H3/t33-,34+,35-,36-,37+,38+,40-,41-/m0/s1
InChIKeyMZGYUWQSSANTPA-FLJYNXPLSA-N
XLogP7.18
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.11
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate with MolForge

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Related Compounds

[3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate
CID 163035565
[3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate
CID 162876511
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684
[(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate
CID 171126052
[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R)-4-acetyloxy-5-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(4-oxopentanoyloxy)oxan-2-yl]oxy-2-[(2S,3R,4S,5R,6R)-2-(4-methoxyphenoxy)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
CID 102592746
[(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate
CID 101355074
[(3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-3-yl] benzoate
CID 10718315
[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926196
[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 102458437
[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 102405341
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(2-phenylmethoxyethoxy)oxan-3-yl] acetate
CID 10960569
[(2R,3R,4R,5R)-3-acetyloxy-2-(2-nitrophenoxy)-5-triethylsilyloxyoxan-4-yl] acetate
CID 124895139

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate?
The IUPAC name of [(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate (CID 10509650) is [(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate?
The canonical SMILES for [(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate is CC[Si](CC)(CC)O[C@@H]1[C@@H](OC(=O)c2ccc(OC)cc2)[C@H](O[C@H]2CO[C@H](OCc3ccccc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of [(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate?
The InChIKey is MZGYUWQSSANTPA-FLJYNXPLSA-N. The full InChI is InChI=1S/C41H62O13Si2/c1-10-55(11-2,12-3)53-34-27-48-41(38(36(34)54-56(13-4,14-5)15-6)52-39(44)31-21-23-32(45-9)24-22-31)51-33-26-47-40(46-25-30-19-17-16-18-20-30)37(50-29(8)43)35(33)49-28(7)42/h16-24,33-38,40-41H,10-15,25-27H2,1-9H3/t33-,34+,35-,36-,37+,38+,40-,41-/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate?
[(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate has a molecular weight of 819.11 g/mol, XLogP of 7.18, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 10509650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).