[(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane

C52H96O11SSi — CID 11766428

IUPAC[(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane
SMILESCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](CC(CCCCCCCC[C@H](CCCO[Si](C)(C)C(C)(C)C)OCOC)S(=O)(=O)c3ccccc3)OCOC)O2)O1
InChIInChI=1S/C52H96O11SSi/c1-10-11-12-13-14-15-20-26-33-46(59-41-56-6)47-34-35-48(62-47)49-36-37-50(63-49)51(60-42-57-7)39-45(64(53,54)44-30-24-21-25-31-44)32-23-19-17-16-18-22-28-43(58-40-55-5)29-27-38-61-65(8,9)52(2,3)4/h21,24-25,30-31,43,45-51H,10-20,22-23,26-29,32-42H2,1-9H3/t43-,45?,46-,47-,48-,49-,50-,51+/m1/s1
InChIKeySIWWQDAKARWLDN-FPUFFHKGSA-N
MW957.48 g/mol
LogP12.74
Rot. Bonds39

About [(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane

[(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane (PubChem CID 11766428) has the molecular formula C52H96O11SSi and a molecular weight of 957.48 g/mol. Its IUPAC name is [(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane
PubChem CID11766428
Molecular FormulaC52H96O11SSi
Molecular Weight957.48 g/mol
Exact Mass956.64
IUPAC Name[(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane
SMILESCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](CC(CCCCCCCC[C@H](CCCO[Si](C)(C)C(C)(C)C)OCOC)S(=O)(=O)c3ccccc3)OCOC)O2)O1
InChIInChI=1S/C52H96O11SSi/c1-10-11-12-13-14-15-20-26-33-46(59-41-56-6)47-34-35-48(62-47)49-36-37-50(63-49)51(60-42-57-7)39-45(64(53,54)44-30-24-21-25-31-44)32-23-19-17-16-18-22-28-43(58-40-55-5)29-27-38-61-65(8,9)52(2,3)4/h21,24-25,30-31,43,45-51H,10-20,22-23,26-29,32-42H2,1-9H3/t43-,45?,46-,47-,48-,49-,50-,51+/m1/s1
InChIKeySIWWQDAKARWLDN-FPUFFHKGSA-N
XLogP12.74
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds39
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.48
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane (CID 11766428) is [(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane is CCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](CC(CCCCCCCC[C@H](CCCO[Si](C)(C)C(C)(C)C)OCOC)S(=O)(=O)c3ccccc3)OCOC)O2)O1.
What is the InChIKey of [(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane?
The InChIKey is SIWWQDAKARWLDN-FPUFFHKGSA-N. The full InChI is InChI=1S/C52H96O11SSi/c1-10-11-12-13-14-15-20-26-33-46(59-41-56-6)47-34-35-48(62-47)49-36-37-50(63-49)51(60-42-57-7)39-45(64(53,54)44-30-24-21-25-31-44)32-23-19-17-16-18-22-28-43(58-40-55-5)29-27-38-61-65(8,9)52(2,3)4/h21,24-25,30-31,43,45-51H,10-20,22-23,26-29,32-42H2,1-9H3/t43-,45?,46-,47-,48-,49-,50-,51+/m1/s1.
What are the key properties of [(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane?
[(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane has a molecular weight of 957.48 g/mol, XLogP of 12.74, 39 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,15S)-13-(benzenesulfonyl)-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]pentadecoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 11766428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).