(3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione

C28H58O4Si2 — CID 11649235

IUPAC(3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)C(C)C(=O)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)CC
InChIInChI=1S/C28H58O4Si2/c1-15-20(6)27(32-34(17-3,18-4)19-5)23(9)26(30)22(8)25(29)21(7)24(16-2)31-33(13,14)28(10,11)12/h20-24,27H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,27+/m0/s1
InChIKeyFBKSUYJLOUDLEQ-MZMDVOSBSA-N
MW514.94 g/mol
LogP8.27
Rot. Bonds16

About (3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione

(3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione (PubChem CID 11649235) has the molecular formula C28H58O4Si2 and a molecular weight of 514.94 g/mol. Its IUPAC name is (3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione.

Molecular Properties

Compound Name(3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione
PubChem CID11649235
Molecular FormulaC28H58O4Si2
Molecular Weight514.94 g/mol
Exact Mass514.39
IUPAC Name(3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)C(C)C(=O)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)CC
InChIInChI=1S/C28H58O4Si2/c1-15-20(6)27(32-34(17-3,18-4)19-5)23(9)26(30)22(8)25(29)21(7)24(16-2)31-33(13,14)28(10,11)12/h20-24,27H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,27+/m0/s1
InChIKeyFBKSUYJLOUDLEQ-MZMDVOSBSA-N
XLogP8.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.94
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione with MolForge

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Related Compounds

(3R,4R,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione
CID 11540838
(3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one
CID 11620544
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoic acid
CID 100971723
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 14264897
2-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoic acid
CID 14412199
(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one
CID 11067932
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
CID 101115916
(3S)-1,1-dibromo-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one
CID 10970420
methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate
CID 102142959
(3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one
CID 11648709
(5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynonan-2-one
CID 135037790
(2R)-2-[tert-butyl(dimethyl)silyl]oxybutanoic acid
CID 87507546

Frequently Asked Questions

What is the IUPAC name of (3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione?
The IUPAC name of (3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione (CID 11649235) is (3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione.
What is the SMILES notation for (3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione?
The canonical SMILES for (3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione is CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)C(C)C(=O)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)CC.
What is the InChIKey of (3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione?
The InChIKey is FBKSUYJLOUDLEQ-MZMDVOSBSA-N. The full InChI is InChI=1S/C28H58O4Si2/c1-15-20(6)27(32-34(17-3,18-4)19-5)23(9)26(30)22(8)25(29)21(7)24(16-2)31-33(13,14)28(10,11)12/h20-24,27H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,27+/m0/s1.
What are the key properties of (3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione?
(3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione has a molecular weight of 514.94 g/mol, XLogP of 8.27, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione is sourced from PubChem (CID 11649235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).