(E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one

C21H44O3Si2 — CID 10927504

IUPAC(E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one
SMILESCC(=O)/C(C)=C/[C@@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O3Si2/c1-16(18(3)22)14-17(2)19(24-26(12,13)21(7,8)9)15-23-25(10,11)20(4,5)6/h14,17,19H,15H2,1-13H3/b16-14+/t17-,19+/m1/s1
InChIKeyCMUKRHUQMGGKSU-VIDWZCKVSA-N
MW400.75 g/mol
LogP6.57
Rot. Bonds8

About (E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one

(E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one (PubChem CID 10927504) has the molecular formula C21H44O3Si2 and a molecular weight of 400.75 g/mol. Its IUPAC name is (E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one.

Molecular Properties

Compound Name(E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one
PubChem CID10927504
Molecular FormulaC21H44O3Si2
Molecular Weight400.75 g/mol
Exact Mass400.28
IUPAC Name(E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one
SMILESCC(=O)/C(C)=C/[C@@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O3Si2/c1-16(18(3)22)14-17(2)19(24-26(12,13)21(7,8)9)15-23-25(10,11)20(4,5)6/h14,17,19H,15H2,1-13H3/b16-14+/t17-,19+/m1/s1
InChIKeyCMUKRHUQMGGKSU-VIDWZCKVSA-N
XLogP6.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.75
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one?
The IUPAC name of (E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one (CID 10927504) is (E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one.
What is the SMILES notation for (E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one?
The canonical SMILES for (E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one is CC(=O)/C(C)=C/[C@@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one?
The InChIKey is CMUKRHUQMGGKSU-VIDWZCKVSA-N. The full InChI is InChI=1S/C21H44O3Si2/c1-16(18(3)22)14-17(2)19(24-26(12,13)21(7,8)9)15-23-25(10,11)20(4,5)6/h14,17,19H,15H2,1-13H3/b16-14+/t17-,19+/m1/s1.
What are the key properties of (E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one?
(E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one has a molecular weight of 400.75 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,6R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethylhept-3-en-2-one is sourced from PubChem (CID 10927504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).