(E,2R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-en-3-one

C25H52O3Si2 — CID 134863670

IUPAC(E,2R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-en-3-one
SMILESC/C(=C\[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O3Si2/c1-18(2)30(19(3)4,20(5)6)28-16-21(7)15-22(8)24(26)23(9)17-27-29(13,14)25(10,11)12/h15,18-21,23H,16-17H2,1-14H3/b22-15+/t21-,23+/m0/s1
InChIKeyPWTZDWAAZKQUMV-FNCSVQCMSA-N
MW456.86 g/mol
LogP7.99
Rot. Bonds12

About (E,2R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-en-3-one

(E,2R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-en-3-one (PubChem CID 134863670) has the molecular formula C25H52O3Si2 and a molecular weight of 456.86 g/mol. Its IUPAC name is (E,2R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-en-3-one.

Molecular Properties

Compound Name(E,2R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-en-3-one
PubChem CID134863670
Molecular FormulaC25H52O3Si2
Molecular Weight456.86 g/mol
Exact Mass456.35
IUPAC Name(E,2R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-en-3-one
SMILESC/C(=C\[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O3Si2/c1-18(2)30(19(3)4,20(5)6)28-16-21(7)15-22(8)24(26)23(9)17-27-29(13,14)25(10,11)12/h15,18-21,23H,16-17H2,1-14H3/b22-15+/t21-,23+/m0/s1
InChIKeyPWTZDWAAZKQUMV-FNCSVQCMSA-N
XLogP7.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.86
LogP ≤ 57.99
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'}

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Frequently Asked Questions

What is the IUPAC name of (E,2R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-en-3-one?
The IUPAC name of (E,2R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-en-3-one (CID 134863670) is (E,2R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-en-3-one.
What is the SMILES notation for (E,2R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-en-3-one?
The canonical SMILES for (E,2R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-en-3-one is C/C(=C\[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-en-3-one?
The InChIKey is PWTZDWAAZKQUMV-FNCSVQCMSA-N. The full InChI is InChI=1S/C25H52O3Si2/c1-18(2)30(19(3)4,20(5)6)28-16-21(7)15-22(8)24(26)23(9)17-27-29(13,14)25(10,11)12/h15,18-21,23H,16-17H2,1-14H3/b22-15+/t21-,23+/m0/s1.
What are the key properties of (E,2R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-en-3-one?
(E,2R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-en-3-one has a molecular weight of 456.86 g/mol, XLogP of 7.99, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-en-3-one is sourced from PubChem (CID 134863670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).