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

C57H120O6Si5 — CID 10558009

IUPAC(3R,5S,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-3,5,8,9-tetrakis[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one
SMILESC#C[C@@](C)(C[C@@H](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)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C57H120O6Si5/c1-34-57(31,63-68(47(20)21,48(22)23)49(24)25)37-52(60-65(38(2)3,39(4)5)40(6)7)36-53(58)55(62-67(44(14)15,45(16)17)46(18)19)54(61-66(41(8)9,42(10)11)43(12)13)50(26)35-51(27)59-64(32,33)56(28,29)30/h1,38-52,54-55H,35-37H2,2-33H3/t50-,51+,52-,54+,55+,57+/m1/s1
InChIKeyKPKPYXHUKOVCPU-UALLBEQNSA-N
MW1042.01 g/mol
LogP19.04
Rot. Bonds31

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

(3R,5S,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-3,5,8,9-tetrakis[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one (PubChem CID 10558009) has the molecular formula C57H120O6Si5 and a molecular weight of 1042.01 g/mol. Its IUPAC name is (3R,5S,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-3,5,8,9-tetrakis[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one.

Molecular Properties

Compound Name(3R,5S,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-3,5,8,9-tetrakis[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one
PubChem CID10558009
Molecular FormulaC57H120O6Si5
Molecular Weight1042.01 g/mol
Exact Mass1040.79
IUPAC Name(3R,5S,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-3,5,8,9-tetrakis[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one
SMILESC#C[C@@](C)(C[C@@H](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)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C57H120O6Si5/c1-34-57(31,63-68(47(20)21,48(22)23)49(24)25)37-52(60-65(38(2)3,39(4)5)40(6)7)36-53(58)55(62-67(44(14)15,45(16)17)46(18)19)54(61-66(41(8)9,42(10)11)43(12)13)50(26)35-51(27)59-64(32,33)56(28,29)30/h1,38-52,54-55H,35-37H2,2-33H3/t50-,51+,52-,54+,55+,57+/m1/s1
InChIKeyKPKPYXHUKOVCPU-UALLBEQNSA-N
XLogP19.04
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.01
LogP ≤ 519.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,4S,5R,7S)-5-methyl-3,4-bis(triethylsilyloxy)-7-trimethylsilyloxyoctan-2-one
CID 24898007
(3R,4S,5R,7R)-3,4,7,8-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one
CID 53483885
(3R,4S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one
CID 10770125
(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
(3R,5S,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 10843357
(3R,4S,5R,7S)-5-methyl-7-triethylsilyloxy-3,4-bis[tri(propan-2-yl)silyloxy]octan-2-one
CID 10908261
(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
(3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyloctan-2-one
CID 11295535
(3S,5S,6S,7R,8S,9S)-3,6,8,10-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyldecan-2-one
CID 46895956
(3R,4S,5R,7R)-3,4,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-8-triethylsilyloxyoctan-2-one
CID 71469753

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-3,5,8,9-tetrakis[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one?
The IUPAC name of (3R,5S,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-3,5,8,9-tetrakis[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one (CID 10558009) is (3R,5S,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-3,5,8,9-tetrakis[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one.
What is the SMILES notation for (3R,5S,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-3,5,8,9-tetrakis[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one?
The canonical SMILES for (3R,5S,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-3,5,8,9-tetrakis[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one is C#C[C@@](C)(C[C@@H](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)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3R,5S,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-3,5,8,9-tetrakis[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one?
The InChIKey is KPKPYXHUKOVCPU-UALLBEQNSA-N. The full InChI is InChI=1S/C57H120O6Si5/c1-34-57(31,63-68(47(20)21,48(22)23)49(24)25)37-52(60-65(38(2)3,39(4)5)40(6)7)36-53(58)55(62-67(44(14)15,45(16)17)46(18)19)54(61-66(41(8)9,42(10)11)43(12)13)50(26)35-51(27)59-64(32,33)56(28,29)30/h1,38-52,54-55H,35-37H2,2-33H3/t50-,51+,52-,54+,55+,57+/m1/s1.
What are the key properties of (3R,5S,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-3,5,8,9-tetrakis[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one?
(3R,5S,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-3,5,8,9-tetrakis[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one has a molecular weight of 1042.01 g/mol, XLogP of 19.04, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-3,10-dimethyl-3,5,8,9-tetrakis[tri(propan-2-yl)silyloxy]tridec-1-yn-7-one is sourced from PubChem (CID 10558009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).