2-methylpropyl [(2R,3R,4S,5R,6R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]methanesulfonate

C57H92O10SSi — CID 46894707

IUPAC2-methylpropyl [(2R,3R,4S,5R,6R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]methanesulfonate
SMILESCCCCCCCCCCCCCCCCOC[C@H](CO[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](CS(=O)(=O)OCC(C)C)[C@H]1OCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C57H92O10SSi/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38-60-43-51(67-69(7,8)57(4,5)6)44-64-56-55(63-42-50-36-29-24-30-37-50)52(46-68(58,59)65-39-47(2)3)54(62-41-49-34-27-23-28-35-49)53(66-56)45-61-40-48-32-25-22-26-33-48/h22-30,32-37,47,51-56H,9-21,31,38-46H2,1-8H3/t51-,52+,53-,54-,55-,56-/m1/s1
InChIKeyAGHZCNCONRRMNQ-VGFZGGFFSA-N
MW997.51 g/mol
LogP13.62
Rot. Bonds37

About 2-methylpropyl [(2R,3R,4S,5R,6R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]methanesulfonate

2-methylpropyl [(2R,3R,4S,5R,6R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]methanesulfonate (PubChem CID 46894707) has the molecular formula C57H92O10SSi and a molecular weight of 997.51 g/mol. Its IUPAC name is 2-methylpropyl [(2R,3R,4S,5R,6R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]methanesulfonate.

Molecular Properties

Compound Name2-methylpropyl [(2R,3R,4S,5R,6R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]methanesulfonate
PubChem CID46894707
Molecular FormulaC57H92O10SSi
Molecular Weight997.51 g/mol
Exact Mass996.62
IUPAC Name2-methylpropyl [(2R,3R,4S,5R,6R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]methanesulfonate
SMILESCCCCCCCCCCCCCCCCOC[C@H](CO[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](CS(=O)(=O)OCC(C)C)[C@H]1OCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C57H92O10SSi/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38-60-43-51(67-69(7,8)57(4,5)6)44-64-56-55(63-42-50-36-29-24-30-37-50)52(46-68(58,59)65-39-47(2)3)54(62-41-49-34-27-23-28-35-49)53(66-56)45-61-40-48-32-25-22-26-33-48/h22-30,32-37,47,51-56H,9-21,31,38-46H2,1-8H3/t51-,52+,53-,54-,55-,56-/m1/s1
InChIKeyAGHZCNCONRRMNQ-VGFZGGFFSA-N
XLogP13.62
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.51
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 46896106
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(2R,3R,4S,5S,6R)-2-[(2S)-2,3-di(tetradecoxy)propoxy]-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane
CID 131723888
tert-butyl-dimethyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutoxy]silane
CID 178166627
(3R,4S,5S)-2-[[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxymethyl]-3,4-dimethoxy-5-octoxyoxolane
CID 25085916
(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(dodecoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25139986
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987
(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 101388975
[(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate
CID 10581957
[(2R)-1-[2-bromoethoxy(phenylmethoxy)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate
CID 10677736
[(2S)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate
CID 10606107
[(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 87571157

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl [(2R,3R,4S,5R,6R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]methanesulfonate?
The IUPAC name of 2-methylpropyl [(2R,3R,4S,5R,6R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]methanesulfonate (CID 46894707) is 2-methylpropyl [(2R,3R,4S,5R,6R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]methanesulfonate.
What is the SMILES notation for 2-methylpropyl [(2R,3R,4S,5R,6R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]methanesulfonate?
The canonical SMILES for 2-methylpropyl [(2R,3R,4S,5R,6R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]methanesulfonate is CCCCCCCCCCCCCCCCOC[C@H](CO[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](CS(=O)(=O)OCC(C)C)[C@H]1OCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-methylpropyl [(2R,3R,4S,5R,6R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]methanesulfonate?
The InChIKey is AGHZCNCONRRMNQ-VGFZGGFFSA-N. The full InChI is InChI=1S/C57H92O10SSi/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38-60-43-51(67-69(7,8)57(4,5)6)44-64-56-55(63-42-50-36-29-24-30-37-50)52(46-68(58,59)65-39-47(2)3)54(62-41-49-34-27-23-28-35-49)53(66-56)45-61-40-48-32-25-22-26-33-48/h22-30,32-37,47,51-56H,9-21,31,38-46H2,1-8H3/t51-,52+,53-,54-,55-,56-/m1/s1.
What are the key properties of 2-methylpropyl [(2R,3R,4S,5R,6R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]methanesulfonate?
2-methylpropyl [(2R,3R,4S,5R,6R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]methanesulfonate has a molecular weight of 997.51 g/mol, XLogP of 13.62, 37 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl [(2R,3R,4S,5R,6R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]methanesulfonate is sourced from PubChem (CID 46894707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).