(7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one

C26H56O4Si2 — CID 50916380

IUPAC(7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one
SMILESCC(=O)CCCC[C@H](C)[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H56O4Si2/c1-20(16-14-15-17-22(3)27)23(28)18-24(30-32(12,13)26(7,8)9)21(2)19-29-31(10,11)25(4,5)6/h20-21,23-24,28H,14-19H2,1-13H3/t20-,21-,23+,24-/m0/s1
InChIKeyMLXNVOANFFTCBL-ZQRMPTRQSA-N
MW488.90 g/mol
LogP7.57
Rot. Bonds14

About (7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one

(7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one (PubChem CID 50916380) has the molecular formula C26H56O4Si2 and a molecular weight of 488.90 g/mol. Its IUPAC name is (7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one.

Molecular Properties

Compound Name(7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one
PubChem CID50916380
Molecular FormulaC26H56O4Si2
Molecular Weight488.90 g/mol
Exact Mass488.37
IUPAC Name(7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one
SMILESCC(=O)CCCC[C@H](C)[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H56O4Si2/c1-20(16-14-15-17-22(3)27)23(28)18-24(30-32(12,13)26(7,8)9)21(2)19-29-31(10,11)25(4,5)6/h20-21,23-24,28H,14-19H2,1-13H3/t20-,21-,23+,24-/m0/s1
InChIKeyMLXNVOANFFTCBL-ZQRMPTRQSA-N
XLogP7.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,6S,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethylnonan-5-one
CID 13891761
(6R,7S,8R)-6-hydroxy-7,9-dimethyl-8-triethylsilyloxydecane-2,4-dione
CID 11152128
(2S,3S,5R)-2-hexyl-3-hydroxy-5-((triisopropylsilyl)oxy)hexadecanoic acid
CID 11353049
(7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,9-dimethyldecane-2,4-dione
CID 11462076
(3S,4S,5S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7,9-tetramethyl-4-triethylsilyloxydodecan-6-one
CID 11620544
(3R,4S,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethylnonan-5-one
CID 13891763
(3R,4S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,8-tetramethylnonan-5-one
CID 13891764
(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,7-dimethyloctan-2-one
CID 15202437
(4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5,7-dimethyloctan-2-one
CID 15202438
(3R,7R,11R,15R)-1,16-Bis(tert-butyldimethylsilyloxy)-11-hydroxy-3,7,11,15-tetramethyl-4-hexadecanone
CID 23727962
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethyloctanoic acid
CID 24767664
(2S,3S,5S)-2-hexyl-3-hydroxy-5-tri(propan-2-yl)silyloxyhexadecanoic acid
CID 25140052

Frequently Asked Questions

What is the IUPAC name of (7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one?
The IUPAC name of (7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one (CID 50916380) is (7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one.
What is the SMILES notation for (7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one?
The canonical SMILES for (7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one is CC(=O)CCCC[C@H](C)[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one?
The InChIKey is MLXNVOANFFTCBL-ZQRMPTRQSA-N. The full InChI is InChI=1S/C26H56O4Si2/c1-20(16-14-15-17-22(3)27)23(28)18-24(30-32(12,13)26(7,8)9)21(2)19-29-31(10,11)25(4,5)6/h20-21,23-24,28H,14-19H2,1-13H3/t20-,21-,23+,24-/m0/s1.
What are the key properties of (7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one?
(7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one has a molecular weight of 488.90 g/mol, XLogP of 7.57, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,10S,11S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-7,11-dimethyldodecan-2-one is sourced from PubChem (CID 50916380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).