(2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one

C53H80O4Si — CID 11040097

IUPAC(2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/CC[C@@H](O)C/C=C/CC[C@H](CC1=C[C@H](C)OC1=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C53H80O4Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-37-48(54)38-31-27-32-39-49(45-47-44-46(2)56-52(47)55)57-58(53(3,4)5,50-40-33-28-34-41-50)51-42-35-29-36-43-51/h17-18,21-22,25-29,31,33-36,40-44,46,48-49,54H,6-16,19-20,23-24,30,32,37-39,45H2,1-5H3/b18-17+,22-21+,26-25+,31-27+/t46-,48+,49+/m0/s1
InChIKeyFTRBMAZBLIFFTN-LEULLCHRSA-N
MW809.30 g/mol
LogP13.60
Rot. Bonds31

About (2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one (PubChem CID 11040097) has the molecular formula C53H80O4Si and a molecular weight of 809.30 g/mol. Its IUPAC name is (2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one
PubChem CID11040097
Molecular FormulaC53H80O4Si
Molecular Weight809.30 g/mol
Exact Mass808.58
IUPAC Name(2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/CC[C@@H](O)C/C=C/CC[C@H](CC1=C[C@H](C)OC1=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C53H80O4Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-37-48(54)38-31-27-32-39-49(45-47-44-46(2)56-52(47)55)57-58(53(3,4)5,50-40-33-28-34-41-50)51-42-35-29-36-43-51/h17-18,21-22,25-29,31,33-36,40-44,46,48-49,54H,6-16,19-20,23-24,30,32,37-39,45H2,1-5H3/b18-17+,22-21+,26-25+,31-27+/t46-,48+,49+/m0/s1
InChIKeyFTRBMAZBLIFFTN-LEULLCHRSA-N
XLogP13.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.30
LogP ≤ 513.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one with MolForge

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Related Compounds

(2S)-4-[(2R,7E,10S,13E,17E)-2-[tert-butyl(diphenyl)silyl]oxy-10-(methoxymethoxy)triaconta-7,13,17-trienyl]-2-methyl-2H-furan-5-one
CID 11468515
tert-butyl-[(Z)-heptacos-19-en-10-yl]oxy-diphenylsilane
CID 140673619
(2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-[(2R,5R)-5-[(2R,5R)-5-[(2R)-dodec-4-yn-2-yl]oxolan-2-yl]oxolan-2-yl]dodec-6-en-8-ynyl]-2-methyl-2H-furan-5-one;(2S)-4-[(E,2R,11R)-2-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundec-3-ynyl]oxolan-2-yl]oxolan-2-yl]undec-6-en-8-ynyl]-2-methyl-2H-furan-5-one;methoxyethane
CID 159541222
4-[(11S,12S,15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dienyl]-2-methyl-2H-furan-5-one
CID 10603239
(Z)-18-[tert-butyl(diphenyl)silyl]oxyicos-14-en-1-ol
CID 153316540
4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one
CID 163015609
(2S)-4-[(E,2R,13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-13-hydroxytridec-10-enyl]-2-methyl-2H-furan-5-one
CID 24813926
4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one
CID 11802338
2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one
CID 78384962
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 177443924
2-methyl-4-[2,8,13-trihydroxy-13-[5-(1-hydroxypentadec-3-enyl)oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 163006997
(3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one
CID 67605197

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one (CID 11040097) is (2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/CC[C@@H](O)C/C=C/CC[C@H](CC1=C[C@H](C)OC1=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one?
The InChIKey is FTRBMAZBLIFFTN-LEULLCHRSA-N. The full InChI is InChI=1S/C53H80O4Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-37-48(54)38-31-27-32-39-49(45-47-44-46(2)56-52(47)55)57-58(53(3,4)5,50-40-33-28-34-41-50)51-42-35-29-36-43-51/h17-18,21-22,25-29,31,33-36,40-44,46,48-49,54H,6-16,19-20,23-24,30,32,37-39,45H2,1-5H3/b18-17+,22-21+,26-25+,31-27+/t46-,48+,49+/m0/s1.
What are the key properties of (2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one has a molecular weight of 809.30 g/mol, XLogP of 13.60, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11040097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).