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

C48H100O6Si4 — CID 11007451

IUPAC(3R,5S,8R,9S,10R,12S)-5-hydroxy-3,10-dimethyl-12-triethylsilyloxy-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](CC)(CC)CC)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C48H100O6Si4/c1-26-48(25,54-58(39(17)18,40(19)20)41(21)22)32-44(49)31-45(50)47(53-57(36(11)12,37(13)14)38(15)16)46(52-56(33(5)6,34(7)8)35(9)10)42(23)30-43(24)51-55(27-2,28-3)29-4/h1,33-44,46-47,49H,27-32H2,2-25H3/t42-,43+,44-,46+,47+,48+/m1/s1
InChIKeyVOYXTHJGEZOBBK-RKACLUKLSA-N
MW885.67 g/mol
LogP14.84
Rot. Bonds29

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

(3R,5S,8R,9S,10R,12S)-5-hydroxy-3,10-dimethyl-12-triethylsilyloxy-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one (PubChem CID 11007451) has the molecular formula C48H100O6Si4 and a molecular weight of 885.67 g/mol. Its IUPAC name is (3R,5S,8R,9S,10R,12S)-5-hydroxy-3,10-dimethyl-12-triethylsilyloxy-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one.

Molecular Properties

Compound Name(3R,5S,8R,9S,10R,12S)-5-hydroxy-3,10-dimethyl-12-triethylsilyloxy-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one
PubChem CID11007451
Molecular FormulaC48H100O6Si4
Molecular Weight885.67 g/mol
Exact Mass884.66
IUPAC Name(3R,5S,8R,9S,10R,12S)-5-hydroxy-3,10-dimethyl-12-triethylsilyloxy-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](CC)(CC)CC)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C48H100O6Si4/c1-26-48(25,54-58(39(17)18,40(19)20)41(21)22)32-44(49)31-45(50)47(53-57(36(11)12,37(13)14)38(15)16)46(52-56(33(5)6,34(7)8)35(9)10)42(23)30-43(24)51-55(27-2,28-3)29-4/h1,33-44,46-47,49H,27-32H2,2-25H3/t42-,43+,44-,46+,47+,48+/m1/s1
InChIKeyVOYXTHJGEZOBBK-RKACLUKLSA-N
XLogP14.84
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds29
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,5S,8R,9S,10R,12S)-5-hydroxy-3,10-dimethyl-12-triethylsilyloxy-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one?
The IUPAC name of (3R,5S,8R,9S,10R,12S)-5-hydroxy-3,10-dimethyl-12-triethylsilyloxy-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one (CID 11007451) is (3R,5S,8R,9S,10R,12S)-5-hydroxy-3,10-dimethyl-12-triethylsilyloxy-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one.
What is the SMILES notation for (3R,5S,8R,9S,10R,12S)-5-hydroxy-3,10-dimethyl-12-triethylsilyloxy-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one?
The canonical SMILES for (3R,5S,8R,9S,10R,12S)-5-hydroxy-3,10-dimethyl-12-triethylsilyloxy-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](CC)(CC)CC)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3R,5S,8R,9S,10R,12S)-5-hydroxy-3,10-dimethyl-12-triethylsilyloxy-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one?
The InChIKey is VOYXTHJGEZOBBK-RKACLUKLSA-N. The full InChI is InChI=1S/C48H100O6Si4/c1-26-48(25,54-58(39(17)18,40(19)20)41(21)22)32-44(49)31-45(50)47(53-57(36(11)12,37(13)14)38(15)16)46(52-56(33(5)6,34(7)8)35(9)10)42(23)30-43(24)51-55(27-2,28-3)29-4/h1,33-44,46-47,49H,27-32H2,2-25H3/t42-,43+,44-,46+,47+,48+/m1/s1.
What are the key properties of (3R,5S,8R,9S,10R,12S)-5-hydroxy-3,10-dimethyl-12-triethylsilyloxy-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one?
(3R,5S,8R,9S,10R,12S)-5-hydroxy-3,10-dimethyl-12-triethylsilyloxy-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, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10R,12S)-5-hydroxy-3,10-dimethyl-12-triethylsilyloxy-3,8,9-tris[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one is sourced from PubChem (CID 11007451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).