(5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one

C18H36O3Si — CID 10592411

IUPAC(5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one
SMILESC=CC(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C18H36O3Si/c1-11-18(7,8)16(20)14(3)15(13(2)12-19)21-22(9,10)17(4,5)6/h11,13-15,19H,1,12H2,2-10H3/t13-,14+,15-/m0/s1
InChIKeyVUESUMBCFRUTJR-ZNMIVQPWSA-N
MW328.57 g/mol
LogP4.42
Rot. Bonds8

About (5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one

(5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one (PubChem CID 10592411) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is (5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one.

Molecular Properties

Compound Name(5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one
PubChem CID10592411
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Name(5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one
SMILESC=CC(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C18H36O3Si/c1-11-18(7,8)16(20)14(3)15(13(2)12-19)21-22(9,10)17(4,5)6/h11,13-15,19H,1,12H2,2-10H3/t13-,14+,15-/m0/s1
InChIKeyVUESUMBCFRUTJR-ZNMIVQPWSA-N
XLogP4.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(7S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,2-dimethyldec-9-en-3-one
CID 11313450
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 18393301
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 11168534
(5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6,6-dimethylhept-1-en-3-one
CID 101722687
(3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one
CID 12171884
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one
CID 59913498
(3S,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one
CID 59921890
(7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one
CID 87331816
(3S,4S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one
CID 91143448
(1S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,3S)-3-ethenyl-2,2-dimethylcyclopropyl]-1-hydroxyhexan-3-one
CID 9997384
(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,3S)-3-ethenyl-2,2-dimethylcyclopropyl]-1-hydroxyhexan-3-one
CID 10315232
1-[Tert-butyl(dimethyl)silyl]oxy-3-hydroxydec-9-en-5-one
CID 11012045

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one?
The IUPAC name of (5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one (CID 10592411) is (5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one.
What is the SMILES notation for (5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one?
The canonical SMILES for (5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one is C=CC(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO.
What is the InChIKey of (5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one?
The InChIKey is VUESUMBCFRUTJR-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H36O3Si/c1-11-18(7,8)16(20)14(3)15(13(2)12-19)21-22(9,10)17(4,5)6/h11,13-15,19H,1,12H2,2-10H3/t13-,14+,15-/m0/s1.
What are the key properties of (5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one?
(5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one has a molecular weight of 328.57 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one is sourced from PubChem (CID 10592411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).