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

C28H60O4Si2 — CID 11620544

IUPAC(3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one
SMILESCC[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)C(=O)C(C)C(O)[C@@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H60O4Si2/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/h20-25,27,29H,15-19H2,1-14H3/t20-,21-,22?,23+,24+,25?,27-/m0/s1
InChIKeyFHQKBSYWRYSJEF-RCNZKBFBSA-N
MW516.96 g/mol
LogP8.06
Rot. Bonds16

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

(3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one (PubChem CID 11620544) has the molecular formula C28H60O4Si2 and a molecular weight of 516.96 g/mol. Its IUPAC name is (3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one.

Molecular Properties

Compound Name(3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one
PubChem CID11620544
Molecular FormulaC28H60O4Si2
Molecular Weight516.96 g/mol
Exact Mass516.40
IUPAC Name(3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one
SMILESCC[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)C(=O)C(C)C(O)[C@@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H60O4Si2/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/h20-25,27,29H,15-19H2,1-14H3/t20-,21-,22?,23+,24+,25?,27-/m0/s1
InChIKeyFHQKBSYWRYSJEF-RCNZKBFBSA-N
XLogP8.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.96
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione
CID 11649235
(3R,4R,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione
CID 11540838
(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
(4R,5S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyldec-2-yn-5-ol
CID 25107660
(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-ol
CID 72722963
(5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxynonan-2-one
CID 135037790
2-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoic acid
CID 14412199
S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate
CID 11005830
(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
(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one
CID 11067932
methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate
CID 102142959

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one?
The IUPAC name of (3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one (CID 11620544) is (3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one.
What is the SMILES notation for (3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one?
The canonical SMILES for (3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one is CC[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)C(=O)C(C)C(O)[C@@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one?
The InChIKey is FHQKBSYWRYSJEF-RCNZKBFBSA-N. The full InChI is InChI=1S/C28H60O4Si2/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/h20-25,27,29H,15-19H2,1-14H3/t20-,21-,22?,23+,24+,25?,27-/m0/s1.
What are the key properties of (3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one?
(3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one has a molecular weight of 516.96 g/mol, XLogP of 8.06, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one is sourced from PubChem (CID 11620544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).