[(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane

C49H72O7SSi — CID 51051200

IUPAC[(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane
SMILESCCS[C@@]12CC[C@H](OCc3ccccc3)[C@@](C)(CO[Si](C(C)C)(C(C)C)C(C)C)O[C@H]1C[C@H]1O[C@@H](CCOCc3ccccc3)[C@@H](C)[C@H](OCc3ccccc3)[C@@H]1O2
InChIInChI=1S/C49H72O7SSi/c1-10-57-49-28-26-44(51-32-40-22-16-12-17-23-40)48(9,34-53-58(35(2)3,36(4)5)37(6)7)55-45(49)30-43-47(56-49)46(52-33-41-24-18-13-19-25-41)38(8)42(54-43)27-29-50-31-39-20-14-11-15-21-39/h11-25,35-38,42-47H,10,26-34H2,1-9H3/t38-,42+,43-,44+,45+,46+,47-,48-,49+/m1/s1
InChIKeyXUBOJQYDAGCJEF-HZZRKIDBSA-N
MW833.26 g/mol
LogP11.54
Rot. Bonds19

About [(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane

[(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane (PubChem CID 51051200) has the molecular formula C49H72O7SSi and a molecular weight of 833.26 g/mol. Its IUPAC name is [(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane
PubChem CID51051200
Molecular FormulaC49H72O7SSi
Molecular Weight833.26 g/mol
Exact Mass832.48
IUPAC Name[(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane
SMILESCCS[C@@]12CC[C@H](OCc3ccccc3)[C@@](C)(CO[Si](C(C)C)(C(C)C)C(C)C)O[C@H]1C[C@H]1O[C@@H](CCOCc3ccccc3)[C@@H](C)[C@H](OCc3ccccc3)[C@@H]1O2
InChIInChI=1S/C49H72O7SSi/c1-10-57-49-28-26-44(51-32-40-22-16-12-17-23-40)48(9,34-53-58(35(2)3,36(4)5)37(6)7)55-45(49)30-43-47(56-49)46(52-33-41-24-18-13-19-25-41)38(8)42(54-43)27-29-50-31-39-20-14-11-15-21-39/h11-25,35-38,42-47H,10,26-34H2,1-9H3/t38-,42+,43-,44+,45+,46+,47-,48-,49+/m1/s1
InChIKeyXUBOJQYDAGCJEF-HZZRKIDBSA-N
XLogP11.54
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.26
LogP ≤ 511.54
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'}

Analyze [(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane?
The IUPAC name of [(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane (CID 51051200) is [(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane?
The canonical SMILES for [(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane is CCS[C@@]12CC[C@H](OCc3ccccc3)[C@@](C)(CO[Si](C(C)C)(C(C)C)C(C)C)O[C@H]1C[C@H]1O[C@@H](CCOCc3ccccc3)[C@@H](C)[C@H](OCc3ccccc3)[C@@H]1O2.
What is the InChIKey of [(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane?
The InChIKey is XUBOJQYDAGCJEF-HZZRKIDBSA-N. The full InChI is InChI=1S/C49H72O7SSi/c1-10-57-49-28-26-44(51-32-40-22-16-12-17-23-40)48(9,34-53-58(35(2)3,36(4)5)37(6)7)55-45(49)30-43-47(56-49)46(52-33-41-24-18-13-19-25-41)38(8)42(54-43)27-29-50-31-39-20-14-11-15-21-39/h11-25,35-38,42-47H,10,26-34H2,1-9H3/t38-,42+,43-,44+,45+,46+,47-,48-,49+/m1/s1.
What are the key properties of [(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane?
[(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane has a molecular weight of 833.26 g/mol, XLogP of 11.54, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,5R,6S,8R,10S,12R,13S)-1-ethylsulfanyl-5,12-dimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy-tri(propan-2-yl)silane is sourced from PubChem (CID 51051200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).