(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

C55H106O8Si3 — CID 24813926

IUPAC(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
SMILESCCCCCCC[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)C/C=C/CCCCCCC[C@H](CC3=C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C55H106O8Si3/c1-18-19-20-25-28-31-44(61-64(12,13)53(3,4)5)34-35-51(63-66(16,17)55(9,10)11)50-39-38-49(60-50)48-37-36-47(59-48)46(56)33-30-27-24-22-21-23-26-29-32-45(62-65(14,15)54(6,7)8)41-43-40-42(2)58-52(43)57/h27,30,40,42,44-51,56H,18-26,28-29,31-39,41H2,1-17H3/b30-27+/t42-,44-,45+,46+,47+,48+,49+,50+,51-/m0/s1
InChIKeyNVZRCVYCQITOOO-NSRURMOSSA-N
MW979.70 g/mol
LogP15.69
Rot. Bonds30

About (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

(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 (PubChem CID 24813926) has the molecular formula C55H106O8Si3 and a molecular weight of 979.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24813926
Molecular FormulaC55H106O8Si3
Molecular Weight979.70 g/mol
Exact Mass978.72
IUPAC Name(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
SMILESCCCCCCC[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)C/C=C/CCCCCCC[C@H](CC3=C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C55H106O8Si3/c1-18-19-20-25-28-31-44(61-64(12,13)53(3,4)5)34-35-51(63-66(16,17)55(9,10)11)50-39-38-49(60-50)48-37-36-47(59-48)46(56)33-30-27-24-22-21-23-26-29-32-45(62-65(14,15)54(6,7)8)41-43-40-42(2)58-52(43)57/h27,30,40,42,44-51,56H,18-26,28-29,31-39,41H2,1-17H3/b30-27+/t42-,44-,45+,46+,47+,48+,49+,50+,51-/m0/s1
InChIKeyNVZRCVYCQITOOO-NSRURMOSSA-N
XLogP15.69
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.70
LogP ≤ 515.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(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 with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[(2R,8R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-8,13-dihydroxy-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 25034378
(2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one
CID 101400844
(2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
CID 11803635
(2S)-4-[(E,2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridec-9-enyl]-2-methyl-2H-furan-5-one
CID 11238982
2-methyl-4-[2,8,13-trihydroxy-13-[5-(1-hydroxypentadec-3-enyl)oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 163006997
2-methyl-4-[2,6,13-trihydroxy-13-[5-(1-hydroxypentadec-3-enyl)oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 162964758
(2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 59456645
(2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-2-methyl-2H-furan-5-one
CID 134864404
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 25149220
4-[(2S,13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 5459105
(2R)-4-[(2S,11R)-2,11-dihydroxy-11-[(2R,5S)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
CID 163081270
(2R)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 129379329

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCC[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)C/C=C/CCCCCCC[C@H](CC3=C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is NVZRCVYCQITOOO-NSRURMOSSA-N. The full InChI is InChI=1S/C55H106O8Si3/c1-18-19-20-25-28-31-44(61-64(12,13)53(3,4)5)34-35-51(63-66(16,17)55(9,10)11)50-39-38-49(60-50)48-37-36-47(59-48)46(56)33-30-27-24-22-21-23-26-29-32-45(62-65(14,15)54(6,7)8)41-43-40-42(2)58-52(43)57/h27,30,40,42,44-51,56H,18-26,28-29,31-39,41H2,1-17H3/b30-27+/t42-,44-,45+,46+,47+,48+,49+,50+,51-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 979.70 g/mol, XLogP of 15.69, 30 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24813926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).