(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one

C15H30O2Si — CID 134857529

IUPAC(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one
SMILESC=C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(C)=O
InChIInChI=1S/C15H30O2Si/c1-10-11(2)14(12(3)13(4)16)17-18(8,9)15(5,6)7/h10-12,14H,1H2,2-9H3/t11-,12-,14-/m1/s1
InChIKeyNORXGQIESYAQQE-YRGRVCCFSA-N
MW270.49 g/mol
LogP4.42
Rot. Bonds6

About (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one

(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one (PubChem CID 134857529) has the molecular formula C15H30O2Si and a molecular weight of 270.49 g/mol. Its IUPAC name is (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one
PubChem CID134857529
Molecular FormulaC15H30O2Si
Molecular Weight270.49 g/mol
Exact Mass270.20
IUPAC Name(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one
SMILESC=C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(C)=O
InChIInChI=1S/C15H30O2Si/c1-10-11(2)14(12(3)13(4)16)17-18(8,9)15(5,6)7/h10-12,14H,1H2,2-9H3/t11-,12-,14-/m1/s1
InChIKeyNORXGQIESYAQQE-YRGRVCCFSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-methyl-3-tri(propan-2-yl)silyloxyhept-6-enal
CID 10968548
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-3-one
CID 51002595
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]octa-1,7-dien-3-one
CID 52912612
(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-enal
CID 102111757
(E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one
CID 134856833
(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-1,6-dien-3-one
CID 134859610
1-[1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]cyclopropyl]ethanone
CID 134870674
(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one
CID 134970294
(2S,3R)-2-methyl-3-triethylsilyloxyhex-5-enal
CID 135041296
(2R,3R,4R)-2,4-dimethyl-3-triethylsilyloxyhex-5-enal
CID 138979488
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloct-7-en-2-one
CID 154718743
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-7-en-3-one
CID 11055220

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one?
The IUPAC name of (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one (CID 134857529) is (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one.
What is the SMILES notation for (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one?
The canonical SMILES for (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one is C=C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(C)=O.
What is the InChIKey of (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one?
The InChIKey is NORXGQIESYAQQE-YRGRVCCFSA-N. The full InChI is InChI=1S/C15H30O2Si/c1-10-11(2)14(12(3)13(4)16)17-18(8,9)15(5,6)7/h10-12,14H,1H2,2-9H3/t11-,12-,14-/m1/s1.
What are the key properties of (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one?
(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one has a molecular weight of 270.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one is sourced from PubChem (CID 134857529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).