[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol

C65H94O8Si3 — CID 140867311

IUPAC[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol
SMILESC=C1C[C@H](CO)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H]3C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@H]3[C@H](C)[C@H]2O[Si](CC)(CC)CC)O1
InChIInChI=1S/C65H94O8Si3/c1-14-74(15-2,16-3)73-63-49(7)62-60(70-61(63)43-58-48(6)46(4)41-50(68-58)37-38-56-47(5)42-51(45-66)69-56)44-59(72-76(65(11,12)13,54-33-25-19-26-34-54)55-35-27-20-28-36-55)57(71-62)39-40-67-75(64(8,9)10,52-29-21-17-22-30-52)53-31-23-18-24-32-53/h17-36,46,49-51,56-63,66H,5-6,14-16,37-45H2,1-4,7-13H3/t46-,49+,50+,51-,56+,57-,58-,59-,60+,61+,62+,63-/m1/s1
InChIKeyLSNQEPGEMUZVCQ-ZBDUDDBRSA-N
MW1087.72 g/mol
LogP12.08
Rot. Bonds21

About [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol

[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol (PubChem CID 140867311) has the molecular formula C65H94O8Si3 and a molecular weight of 1087.72 g/mol. Its IUPAC name is [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol
PubChem CID140867311
Molecular FormulaC65H94O8Si3
Molecular Weight1087.72 g/mol
Exact Mass1086.63
IUPAC Name[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol
SMILESC=C1C[C@H](CO)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H]3C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@H]3[C@H](C)[C@H]2O[Si](CC)(CC)CC)O1
InChIInChI=1S/C65H94O8Si3/c1-14-74(15-2,16-3)73-63-49(7)62-60(70-61(63)43-58-48(6)46(4)41-50(68-58)37-38-56-47(5)42-51(45-66)69-56)44-59(72-76(65(11,12)13,54-33-25-19-26-34-54)55-35-27-20-28-36-55)57(71-62)39-40-67-75(64(8,9)10,52-29-21-17-22-30-52)53-31-23-18-24-32-53/h17-36,46,49-51,56-63,66H,5-6,14-16,37-45H2,1-4,7-13H3/t46-,49+,50+,51-,56+,57-,58-,59-,60+,61+,62+,63-/m1/s1
InChIKeyLSNQEPGEMUZVCQ-ZBDUDDBRSA-N
XLogP12.08
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.72
LogP ≤ 512.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol?
The IUPAC name of [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol (CID 140867311) is [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol.
What is the SMILES notation for [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol?
The canonical SMILES for [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol is C=C1C[C@H](CO)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H]3C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@H]3[C@H](C)[C@H]2O[Si](CC)(CC)CC)O1.
What is the InChIKey of [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol?
The InChIKey is LSNQEPGEMUZVCQ-ZBDUDDBRSA-N. The full InChI is InChI=1S/C65H94O8Si3/c1-14-74(15-2,16-3)73-63-49(7)62-60(70-61(63)43-58-48(6)46(4)41-50(68-58)37-38-56-47(5)42-51(45-66)69-56)44-59(72-76(65(11,12)13,54-33-25-19-26-34-54)55-35-27-20-28-36-55)57(71-62)39-40-67-75(64(8,9)10,52-29-21-17-22-30-52)53-31-23-18-24-32-53/h17-36,46,49-51,56-63,66H,5-6,14-16,37-45H2,1-4,7-13H3/t46-,49+,50+,51-,56+,57-,58-,59-,60+,61+,62+,63-/m1/s1.
What are the key properties of [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol?
[(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol has a molecular weight of 1087.72 g/mol, XLogP of 12.08, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4S,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-3-triethylsilyloxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]methanol is sourced from PubChem (CID 140867311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).