6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one

C64H87F13O5Si2 — CID 101423014

IUPAC6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one
SMILESC/C=C(\C)[C@H](O[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@@H](C)[C@H](C/C=C(C)/C=C(\C)C/C(C)=C/C/C=C(\C)[C@@H](O)[C@@H](C)c1ccc(CCC)c(=O)o1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C64H87F13O5Si2/c1-17-26-50-34-36-53(80-57(50)79)48(12)55(78)47(11)28-25-27-43(7)39-45(9)40-44(8)33-35-54(81-84(58(14,15)16,51-29-21-19-22-30-51)52-31-23-20-24-32-52)49(13)56(46(10)18-2)82-83(41(3)4,42(5)6)38-37-59(65,66)60(67,68)61(69,70)62(71,72)63(73,74)64(75,76)77/h18-24,27-34,36,40-42,48-49,54-56,78H,17,25-26,35,37-39H2,1-16H3/b43-27+,44-33+,45-40+,46-18+,47-28+/t48-,49-,54-,55+,56-/m0/s1
InChIKeyDBZHHQMDNVBGLO-XZXYFLTOSA-N
MW1239.54 g/mol
LogP18.84
Rot. Bonds30

About 6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one

6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one (PubChem CID 101423014) has the molecular formula C64H87F13O5Si2 and a molecular weight of 1239.54 g/mol. Its IUPAC name is 6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one.

Molecular Properties

Compound Name6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one
PubChem CID101423014
Molecular FormulaC64H87F13O5Si2
Molecular Weight1239.54 g/mol
Exact Mass1238.59
IUPAC Name6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one
SMILESC/C=C(\C)[C@H](O[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@@H](C)[C@H](C/C=C(C)/C=C(\C)C/C(C)=C/C/C=C(\C)[C@@H](O)[C@@H](C)c1ccc(CCC)c(=O)o1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C64H87F13O5Si2/c1-17-26-50-34-36-53(80-57(50)79)48(12)55(78)47(11)28-25-27-43(7)39-45(9)40-44(8)33-35-54(81-84(58(14,15)16,51-29-21-19-22-30-51)52-31-23-20-24-32-52)49(13)56(46(10)18-2)82-83(41(3)4,42(5)6)38-37-59(65,66)60(67,68)61(69,70)62(71,72)63(73,74)64(75,76)77/h18-24,27-34,36,40-42,48-49,54-56,78H,17,25-26,35,37-39H2,1-16H3/b43-27+,44-33+,45-40+,46-18+,47-28+/t48-,49-,54-,55+,56-/m0/s1
InChIKeyDBZHHQMDNVBGLO-XZXYFLTOSA-N
XLogP18.84
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.54
LogP ≤ 518.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one with MolForge

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Related Compounds

tert-butyl-[(1S,3E,5E)-1-[(E,2S,3R)-3-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-4-methylhex-4-en-2-yl]-4,6-dimethyl-9-trimethylsilylnona-3,5-dien-8-ynoxy]-diphenylsilane
CID 11999989
(Z,5R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyloct-2-ene-1,8-diol
CID 11398826
(2E,4E,6S,7R)-7-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,7-dihydroxy-3,5,6-trimethylhepta-2,4-dienamide
CID 23902554
(1R)-1-[4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyphenyl]but-3-en-1-ol
CID 23902353
(2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,8-dihydroxy-7-methylocta-2,4-dienamide
CID 23902556
(E,5R,6R)-6-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,6-dihydroxy-5-methoxyhex-2-enamide
CID 23930500
[(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-(hydroxyamino)-2-methoxy-5-methyl-6-oxohex-4-enyl] N-(4-methoxyphenyl)carbamate
CID 23902535
ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate
CID 23874681
[(1S,2S,3E,5E)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2-methoxy-3,5-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate
CID 23958371
(2E,4E,8S,9S)-9-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-N,9-dihydroxy-8-methylnona-2,4-dienamide
CID 23874699
ethyl (E,4S,5S)-5-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-5-hydroxy-4-methoxy-2,3-dimethylpent-2-enoate
CID 23846754
(3R)-3-[tert-butyl(diphenyl)silyl]oxyoctan-2-ol
CID 58876341

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one?
The IUPAC name of 6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one (CID 101423014) is 6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one.
What is the SMILES notation for 6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one?
The canonical SMILES for 6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one is C/C=C(\C)[C@H](O[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@@H](C)[C@H](C/C=C(C)/C=C(\C)C/C(C)=C/C/C=C(\C)[C@@H](O)[C@@H](C)c1ccc(CCC)c(=O)o1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one?
The InChIKey is DBZHHQMDNVBGLO-XZXYFLTOSA-N. The full InChI is InChI=1S/C64H87F13O5Si2/c1-17-26-50-34-36-53(80-57(50)79)48(12)55(78)47(11)28-25-27-43(7)39-45(9)40-44(8)33-35-54(81-84(58(14,15)16,51-29-21-19-22-30-51)52-31-23-20-24-32-52)49(13)56(46(10)18-2)82-83(41(3)4,42(5)6)38-37-59(65,66)60(67,68)61(69,70)62(71,72)63(73,74)64(75,76)77/h18-24,27-34,36,40-42,48-49,54-56,78H,17,25-26,35,37-39H2,1-16H3/b43-27+,44-33+,45-40+,46-18+,47-28+/t48-,49-,54-,55+,56-/m0/s1.
What are the key properties of 6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one?
6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one has a molecular weight of 1239.54 g/mol, XLogP of 18.84, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3S,4E,7E,10E,12E,15S,16S,17R,18E)-15-[tert-butyl(diphenyl)silyl]oxy-17-[di(propan-2-yl)-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]oxy-3-hydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-3-propylpyran-2-one is sourced from PubChem (CID 101423014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).