(5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one

C21H42O3Si2 — CID 11338505

IUPAC(5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one
SMILESC=CC(=O)C[C@H](C[C@@H](C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si2/c1-13-17(22)15-19(24-26(11,12)21(6,7)8)16-18(14-2)23-25(9,10)20(3,4)5/h13-14,18-19H,1-2,15-16H2,3-12H3/t18-,19-/m1/s1
InChIKeyRRCDEMWTHLIYHJ-RTBURBONSA-N
MW398.74 g/mol
LogP6.49
Rot. Bonds10

About (5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one

(5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one (PubChem CID 11338505) has the molecular formula C21H42O3Si2 and a molecular weight of 398.74 g/mol. Its IUPAC name is (5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one.

Molecular Properties

Compound Name(5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one
PubChem CID11338505
Molecular FormulaC21H42O3Si2
Molecular Weight398.74 g/mol
Exact Mass398.27
IUPAC Name(5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one
SMILESC=CC(=O)C[C@H](C[C@@H](C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si2/c1-13-17(22)15-19(24-26(11,12)21(6,7)8)16-18(14-2)23-25(9,10)20(3,4)5/h13-14,18-19H,1-2,15-16H2,3-12H3/t18-,19-/m1/s1
InChIKeyRRCDEMWTHLIYHJ-RTBURBONSA-N
XLogP6.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methoxynon-8-en-2-one
CID 11044811
10-[Tert-butyl(dimethyl)silyl]oxyundec-1-en-6-one
CID 11324012
(3S,5S)-3,5-Bis{[tert-butyl(dimethyl)silyl]oxy}hept-6-enal
CID 71350098
7-Triethylsilyloxyundec-1-en-3-one
CID 163288975
(E,5R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-5-trimethylsilyloxyhept-1-en-3-one
CID 10316504
(4R,5S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-one
CID 10408600
(7R)-7-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-one
CID 10634857
(10R)-10-[tert-butyl(dimethyl)silyl]oxyundec-1-en-6-one
CID 10637844
(3S,5S)-3,5-Bis(tert-butyldimethylsilyloxy)-2-methylene-cyclohexanone
CID 10833001
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one
CID 11112416
(4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-one
CID 11122507
(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohept-2-en-1-one
CID 14263274

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one?
The IUPAC name of (5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one (CID 11338505) is (5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one.
What is the SMILES notation for (5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one?
The canonical SMILES for (5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one is C=CC(=O)C[C@H](C[C@@H](C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one?
The InChIKey is RRCDEMWTHLIYHJ-RTBURBONSA-N. The full InChI is InChI=1S/C21H42O3Si2/c1-13-17(22)15-19(24-26(11,12)21(6,7)8)16-18(14-2)23-25(9,10)20(3,4)5/h13-14,18-19H,1-2,15-16H2,3-12H3/t18-,19-/m1/s1.
What are the key properties of (5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one?
(5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one has a molecular weight of 398.74 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]nona-1,8-dien-3-one is sourced from PubChem (CID 11338505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).