tert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane

C46H69IO9Si2 — CID 100965665

IUPACtert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2I)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C46H69IO9Si2/c1-32-38(55-57(9,10)45(2,3)4)40(56-58(11,12)46(5,6)7)37(47)43(52-32)54-39-36(31-49-28-33-22-16-13-17-23-33)53-44(48-8)42(51-30-35-26-20-15-21-27-35)41(39)50-29-34-24-18-14-19-25-34/h13-27,32,36-44H,28-31H2,1-12H3/t32-,36-,37-,38-,39-,40-,41+,42-,43+,44+/m1/s1
InChIKeyJVUDGRPFGMZCHL-FMXCVTBISA-N
MW949.12 g/mol
LogP10.46
Rot. Bonds17

About tert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane

tert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane (PubChem CID 100965665) has the molecular formula C46H69IO9Si2 and a molecular weight of 949.12 g/mol. Its IUPAC name is tert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane
PubChem CID100965665
Molecular FormulaC46H69IO9Si2
Molecular Weight949.12 g/mol
Exact Mass948.35
IUPAC Nametert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2I)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C46H69IO9Si2/c1-32-38(55-57(9,10)45(2,3)4)40(56-58(11,12)46(5,6)7)37(47)43(52-32)54-39-36(31-49-28-33-22-16-13-17-23-33)53-44(48-8)42(51-30-35-26-20-15-21-27-35)41(39)50-29-34-24-18-14-19-25-34/h13-27,32,36-44H,28-31H2,1-12H3/t32-,36-,37-,38-,39-,40-,41+,42-,43+,44+/m1/s1
InChIKeyJVUDGRPFGMZCHL-FMXCVTBISA-N
XLogP10.46
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.12
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane
CID 132937828
tert-butyl-[(2S,3S,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane
CID 10919538
(2R,3R,4S,5R,6R)-2-methoxy-3-[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101143250
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 102323985
(3S,4R,5R,6R)-2-methyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 167040761
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate
CID 102369700
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116
[(2R,3R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 132937829
(2S,3R,4S,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 11182376
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 100969790

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane (CID 100965665) is tert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2I)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane?
The InChIKey is JVUDGRPFGMZCHL-FMXCVTBISA-N. The full InChI is InChI=1S/C46H69IO9Si2/c1-32-38(55-57(9,10)45(2,3)4)40(56-58(11,12)46(5,6)7)37(47)43(52-32)54-39-36(31-49-28-33-22-16-13-17-23-33)53-44(48-8)42(51-30-35-26-20-15-21-27-35)41(39)50-29-34-24-18-14-19-25-34/h13-27,32,36-44H,28-31H2,1-12H3/t32-,36-,37-,38-,39-,40-,41+,42-,43+,44+/m1/s1.
What are the key properties of tert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane?
tert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane has a molecular weight of 949.12 g/mol, XLogP of 10.46, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 100965665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).