(5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one

C49H94O8Si2 — CID 10373426

IUPAC(5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one
SMILESCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@@H](CC#CCC(O)CCCCCCCC2C(=O)O[C@@H](C)C2OCOC)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C49H94O8Si2/c1-14-15-16-17-18-19-20-21-25-28-34-44(56-58(10,11)48(3,4)5)42-36-37-43(55-42)45(57-59(12,13)49(6,7)8)35-30-29-32-40(50)31-26-23-22-24-27-33-41-46(53-38-52-9)39(2)54-47(41)51/h39-46,50H,14-28,31-38H2,1-13H3/t39-,40?,41?,42+,43+,44+,45+,46?/m0/s1
InChIKeyMJNWYOZXQYDGSJ-JWSJXQADSA-N
MW867.45 g/mol
LogP13.05
Rot. Bonds30

About (5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one

(5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one (PubChem CID 10373426) has the molecular formula C49H94O8Si2 and a molecular weight of 867.45 g/mol. Its IUPAC name is (5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one
PubChem CID10373426
Molecular FormulaC49H94O8Si2
Molecular Weight867.45 g/mol
Exact Mass866.65
IUPAC Name(5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one
SMILESCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@@H](CC#CCC(O)CCCCCCCC2C(=O)O[C@@H](C)C2OCOC)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C49H94O8Si2/c1-14-15-16-17-18-19-20-21-25-28-34-44(56-58(10,11)48(3,4)5)42-36-37-43(55-42)45(57-59(12,13)49(6,7)8)35-30-29-32-40(50)31-26-23-22-24-27-33-41-46(53-38-52-9)39(2)54-47(41)51/h39-46,50H,14-28,31-38H2,1-13H3/t39-,40?,41?,42+,43+,44+,45+,46?/m0/s1
InChIKeyMJNWYOZXQYDGSJ-JWSJXQADSA-N
XLogP13.05
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.45
LogP ≤ 513.05
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one with MolForge

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Related Compounds

(5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10603582
[(5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl] acetate
CID 10863146
(5S)-3-[(8S,13R)-8,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-4-hydroxy-5-methyloxolan-2-one
CID 10652787
(5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxolan-2-one
CID 11488203
[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]methanol
CID 102271844
(2S)-4-[(2R,7R)-2-hydroxy-7-(methoxymethoxy)-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]oxolan-2-yl]hept-4-ynyl]-2-methyl-2H-furan-5-one
CID 11204680
ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate
CID 11136304
(1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol
CID 102050106
(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,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxolan-2-yl]methanol
CID 101359698
4-[8-[tert-butyl(dimethyl)silyl]oxy-2,13-bis(methoxymethoxy)-13-[5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]trideca-4,11-diynyl]-2-methyl-2H-furan-5-one
CID 68649258
(2S)-4-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]deca-6,8-diynyl]-2-methyl-2H-furan-5-one
CID 10865609

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one?
The IUPAC name of (5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one (CID 10373426) is (5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one?
The canonical SMILES for (5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one is CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@@H](CC#CCC(O)CCCCCCCC2C(=O)O[C@@H](C)C2OCOC)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one?
The InChIKey is MJNWYOZXQYDGSJ-JWSJXQADSA-N. The full InChI is InChI=1S/C49H94O8Si2/c1-14-15-16-17-18-19-20-21-25-28-34-44(56-58(10,11)48(3,4)5)42-36-37-43(55-42)45(57-59(12,13)49(6,7)8)35-30-29-32-40(50)31-26-23-22-24-27-33-41-46(53-38-52-9)39(2)54-47(41)51/h39-46,50H,14-28,31-38H2,1-13H3/t39-,40?,41?,42+,43+,44+,45+,46?/m0/s1.
What are the key properties of (5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one?
(5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one has a molecular weight of 867.45 g/mol, XLogP of 13.05, 30 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-hydroxytridec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one is sourced from PubChem (CID 10373426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).