(E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one

C14H25Cl3O3Si — CID 54592131

IUPAC(E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)/C=C/C(=O)CC(Cl)(Cl)Cl
InChIInChI=1S/C14H25Cl3O3Si/c1-10(20-21(5,6)13(2,3)4)12(19)8-7-11(18)9-14(15,16)17/h7-8,10,12,19H,9H2,1-6H3/b8-7+/t10-,12-/m1/s1
InChIKeyKOSNGUXCCWFRQI-IOJZVYEBSA-N
MW375.80 g/mol
LogP4.64
Rot. Bonds6

About (E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one

(E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one (PubChem CID 54592131) has the molecular formula C14H25Cl3O3Si and a molecular weight of 375.80 g/mol. Its IUPAC name is (E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one.

Molecular Properties

Compound Name(E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one
PubChem CID54592131
Molecular FormulaC14H25Cl3O3Si
Molecular Weight375.80 g/mol
Exact Mass374.06
IUPAC Name(E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)/C=C/C(=O)CC(Cl)(Cl)Cl
InChIInChI=1S/C14H25Cl3O3Si/c1-10(20-21(5,6)13(2,3)4)12(19)8-7-11(18)9-14(15,16)17/h7-8,10,12,19H,9H2,1-6H3/b8-7+/t10-,12-/m1/s1
InChIKeyKOSNGUXCCWFRQI-IOJZVYEBSA-N
XLogP4.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.80
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhex-2-enenitrile
CID 10514274
tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutanoate
CID 24741474
S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate
CID 102374118
1-[tert-butyl(dimethyl)silyl]oxyethanol
CID 22038232
(3S,4R,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]hexanoyl chloride
CID 10864320
(3R,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-ol
CID 101390740
2-[1-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enoic acid
CID 123565815
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylbutanamide
CID 141326729
S-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate
CID 10850104
(5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 71354514
(E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 11149233
(E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol
CID 102257239

Frequently Asked Questions

What is the IUPAC name of (E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one?
The IUPAC name of (E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one (CID 54592131) is (E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one.
What is the SMILES notation for (E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one?
The canonical SMILES for (E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)/C=C/C(=O)CC(Cl)(Cl)Cl.
What is the InChIKey of (E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one?
The InChIKey is KOSNGUXCCWFRQI-IOJZVYEBSA-N. The full InChI is InChI=1S/C14H25Cl3O3Si/c1-10(20-21(5,6)13(2,3)4)12(19)8-7-11(18)9-14(15,16)17/h7-8,10,12,19H,9H2,1-6H3/b8-7+/t10-,12-/m1/s1.
What are the key properties of (E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one?
(E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one has a molecular weight of 375.80 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trichloro-6-hydroxyoct-4-en-3-one is sourced from PubChem (CID 54592131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).