(E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one

C29H52O3SSi2 — CID 10792474

IUPAC(E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one
SMILESCC(C)(CSc1ccccc1)C(=O)C/C(=C/CO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O3SSi2/c1-27(2,3)34(9,10)31-20-18-24(19-21-32-35(11,12)28(4,5)6)22-26(30)29(7,8)23-33-25-16-14-13-15-17-25/h13-18H,19-23H2,1-12H3/b24-18+
InChIKeyHDGNUEUHRCPCRN-HKOYGPOVSA-N
MW536.97 g/mol
LogP9.12
Rot. Bonds13

About (E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one

(E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one (PubChem CID 10792474) has the molecular formula C29H52O3SSi2 and a molecular weight of 536.97 g/mol. Its IUPAC name is (E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one.

Molecular Properties

Compound Name(E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one
PubChem CID10792474
Molecular FormulaC29H52O3SSi2
Molecular Weight536.97 g/mol
Exact Mass536.32
IUPAC Name(E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one
SMILESCC(C)(CSc1ccccc1)C(=O)C/C(=C/CO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O3SSi2/c1-27(2,3)34(9,10)31-20-18-24(19-21-32-35(11,12)28(4,5)6)22-26(30)29(7,8)23-33-25-16-14-13-15-17-25/h13-18H,19-23H2,1-12H3/b24-18+
InChIKeyHDGNUEUHRCPCRN-HKOYGPOVSA-N
XLogP9.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.97
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 11068615
6-[tert-butyl(dimethyl)silyl]oxy-1-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one
CID 67709024
(E)-7-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one
CID 10530635
(4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(2-phenylsulfanylethyl)cyclohex-2-en-1-one
CID 10763009
6-[Tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfinylhexan-2-one
CID 19096687
1-[Tert-butyl(dimethyl)silyl]oxy-5-phenylsulfanyloct-7-en-4-one
CID 102141049

Frequently Asked Questions

What is the IUPAC name of (E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one?
The IUPAC name of (E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one (CID 10792474) is (E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one.
What is the SMILES notation for (E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one?
The canonical SMILES for (E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one is CC(C)(CSc1ccccc1)C(=O)C/C(=C/CO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one?
The InChIKey is HDGNUEUHRCPCRN-HKOYGPOVSA-N. The full InChI is InChI=1S/C29H52O3SSi2/c1-27(2,3)34(9,10)31-20-18-24(19-21-32-35(11,12)28(4,5)6)22-26(30)29(7,8)23-33-25-16-14-13-15-17-25/h13-18H,19-23H2,1-12H3/b24-18+.
What are the key properties of (E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one?
(E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one has a molecular weight of 536.97 g/mol, XLogP of 9.12, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1-phenylsulfanylhept-5-en-3-one is sourced from PubChem (CID 10792474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).