[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate

C32H64O8SSi — CID 10604124

IUPAC[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate
SMILESCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)O2)O1
InChIInChI=1S/C32H64O8SSi/c1-9-10-11-12-13-14-15-16-17-18-19-26(36-25-35-5)27-20-21-28(38-27)29-22-23-30(39-29)31(40-41(6,33)34)24-37-42(7,8)32(2,3)4/h26-31H,9-25H2,1-8H3/t26-,27+,28+,29+,30+,31-/m0/s1
InChIKeyAGJRGSLIKSLQHV-NDJQCSGZSA-N
MW637.01 g/mol
LogP7.75
Rot. Bonds22

About [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate

[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate (PubChem CID 10604124) has the molecular formula C32H64O8SSi and a molecular weight of 637.01 g/mol. Its IUPAC name is [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate
PubChem CID10604124
Molecular FormulaC32H64O8SSi
Molecular Weight637.01 g/mol
Exact Mass636.41
IUPAC Name[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate
SMILESCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)O2)O1
InChIInChI=1S/C32H64O8SSi/c1-9-10-11-12-13-14-15-16-17-18-19-26(36-25-35-5)27-20-21-28(38-27)29-22-23-30(39-29)31(40-41(6,33)34)24-37-42(7,8)32(2,3)4/h26-31H,9-25H2,1-8H3/t26-,27+,28+,29+,30+,31-/m0/s1
InChIKeyAGJRGSLIKSLQHV-NDJQCSGZSA-N
XLogP7.75
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.01
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate
CID 10700553
(2R,5R)-2-[(1R)-1-(methoxymethoxy)undecyl]-5-[(2R,5S)-5-methyloxolan-2-yl]oxolane
CID 89207909
1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]heptan-4-ol
CID 89207908
tert-butyl-[10-(methoxymethoxy)-10-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]deca-1,8-diyn-5-yl]oxy-dimethylsilane
CID 76585895
[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxolan-2-yl]methanol
CID 101359698
(5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxolan-2-one
CID 11488203
[(4R,5S,8R)-5,8-bis(methoxymethoxy)-8-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]-4-(phenylmethoxymethoxy)octoxy]-tert-butyl-dimethylsilane
CID 10652851
(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-12-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]ethane-1,2-diol
CID 10483974
2-[1-(methoxymethoxy)undecyl]oxolane
CID 87669321
4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one
CID 68649258
(5S)-3-[(8S,13R)-8,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-4-hydroxy-5-methyloxolan-2-one
CID 10652787
methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-15-methoxy-1,12-bis(methoxymethoxy)-15-oxopentadecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate
CID 10581540

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate?
The IUPAC name of [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate (CID 10604124) is [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate?
The canonical SMILES for [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate is CCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](CO[Si](C)(C)C(C)(C)C)OS(C)(=O)=O)O2)O1.
What is the InChIKey of [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate?
The InChIKey is AGJRGSLIKSLQHV-NDJQCSGZSA-N. The full InChI is InChI=1S/C32H64O8SSi/c1-9-10-11-12-13-14-15-16-17-18-19-26(36-25-35-5)27-20-21-28(38-27)29-22-23-30(39-29)31(40-41(6,33)34)24-37-42(7,8)32(2,3)4/h26-31H,9-25H2,1-8H3/t26-,27+,28+,29+,30+,31-/m0/s1.
What are the key properties of [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate?
[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate has a molecular weight of 637.01 g/mol, XLogP of 7.75, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate is sourced from PubChem (CID 10604124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).