(3R,5R,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,10-dimethyl-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one

C48H100O6Si4 — CID 10771988

IUPAC(3R,5R,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,10-dimethyl-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one
SMILESC#C[C@@](C)(C[C@@H](O)CC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C48H100O6Si4/c1-28-48(25,54-58(38(14)15,39(16)17)40(18)19)31-43(49)30-44(50)46(53-57(35(8)9,36(10)11)37(12)13)45(52-56(32(2)3,33(4)5)34(6)7)41(20)29-42(21)51-55(26,27)47(22,23)24/h1,32-43,45-46,49H,29-31H2,2-27H3/t41-,42+,43+,45+,46+,48+/m1/s1
InChIKeyFMZNBFYKRIHVBY-BCSZVIPYSA-N
MW885.67 g/mol
LogP14.84
Rot. Bonds26

About (3R,5R,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,10-dimethyl-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one

(3R,5R,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,10-dimethyl-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one (PubChem CID 10771988) has the molecular formula C48H100O6Si4 and a molecular weight of 885.67 g/mol. Its IUPAC name is (3R,5R,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,10-dimethyl-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one.

Molecular Properties

Compound Name(3R,5R,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,10-dimethyl-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one
PubChem CID10771988
Molecular FormulaC48H100O6Si4
Molecular Weight885.67 g/mol
Exact Mass884.66
IUPAC Name(3R,5R,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,10-dimethyl-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one
SMILESC#C[C@@](C)(C[C@@H](O)CC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C48H100O6Si4/c1-28-48(25,54-58(38(14)15,39(16)17)40(18)19)31-43(49)30-44(50)46(53-57(35(8)9,36(10)11)37(12)13)45(52-56(32(2)3,33(4)5)34(6)7)41(20)29-42(21)51-55(26,27)47(22,23)24/h1,32-43,45-46,49H,29-31H2,2-27H3/t41-,42+,43+,45+,46+,48+/m1/s1
InChIKeyFMZNBFYKRIHVBY-BCSZVIPYSA-N
XLogP14.84
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.67
LogP ≤ 514.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,10-dimethyl-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one?
The IUPAC name of (3R,5R,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,10-dimethyl-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one (CID 10771988) is (3R,5R,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,10-dimethyl-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one.
What is the SMILES notation for (3R,5R,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,10-dimethyl-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one?
The canonical SMILES for (3R,5R,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,10-dimethyl-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one is C#C[C@@](C)(C[C@@H](O)CC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3R,5R,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,10-dimethyl-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one?
The InChIKey is FMZNBFYKRIHVBY-BCSZVIPYSA-N. The full InChI is InChI=1S/C48H100O6Si4/c1-28-48(25,54-58(38(14)15,39(16)17)40(18)19)31-43(49)30-44(50)46(53-57(35(8)9,36(10)11)37(12)13)45(52-56(32(2)3,33(4)5)34(6)7)41(20)29-42(21)51-55(26,27)47(22,23)24/h1,32-43,45-46,49H,29-31H2,2-27H3/t41-,42+,43+,45+,46+,48+/m1/s1.
What are the key properties of (3R,5R,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,10-dimethyl-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one?
(3R,5R,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,10-dimethyl-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one has a molecular weight of 885.67 g/mol, XLogP of 14.84, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,10-dimethyl-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one is sourced from PubChem (CID 10771988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).