(4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one

C21H46O3Si2 — CID 24886405

IUPAC(4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one
SMILESCC(=O)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-16(14-18(3)22)19(24-26(12,13)21(7,8)9)17(2)15-23-25(10,11)20(4,5)6/h16-17,19H,14-15H2,1-13H3/t16-,17+,19-/m0/s1
InChIKeyVPDHXPCIOITICY-SCTDSRPQSA-N
MW402.77 g/mol
LogP6.65
Rot. Bonds9

About (4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one

(4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one (PubChem CID 24886405) has the molecular formula C21H46O3Si2 and a molecular weight of 402.77 g/mol. Its IUPAC name is (4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one
PubChem CID24886405
Molecular FormulaC21H46O3Si2
Molecular Weight402.77 g/mol
Exact Mass402.30
IUPAC Name(4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one
SMILESCC(=O)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-16(14-18(3)22)19(24-26(12,13)21(7,8)9)17(2)15-23-25(10,11)20(4,5)6/h16-17,19H,14-15H2,1-13H3/t16-,17+,19-/m0/s1
InChIKeyVPDHXPCIOITICY-SCTDSRPQSA-N
XLogP6.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.77
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnonan-2-one
CID 132501472
6-Methyl-3-[2-tri(propan-2-yl)silyloxyethyl]heptane-2,5-dione
CID 134838764
(4R,5R,6R,7R)-4,6-dimethyl-7-triethylsilyloxy-5-trimethylsilyloxyoctan-3-one
CID 134954182
3-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptane-2,5-dione
CID 135043007
4-[[Tert-butyl(dimethyl)silyl]oxymethyl]decan-2-one
CID 135076388
cis-(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentan-1-one
CID 138963618
(4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one
CID 138975699
6-Ethyl-3-octanone, 5-(t-butyldimethylsilyloxy)-7-triethylsilyloxy-
CID 554767
(4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one
CID 11778781
(3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one
CID 57323746
7-[Tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one
CID 76416513
(2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one
CID 88510900

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one?
The IUPAC name of (4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one (CID 24886405) is (4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one.
What is the SMILES notation for (4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one?
The canonical SMILES for (4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one is CC(=O)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one?
The InChIKey is VPDHXPCIOITICY-SCTDSRPQSA-N. The full InChI is InChI=1S/C21H46O3Si2/c1-16(14-18(3)22)19(24-26(12,13)21(7,8)9)17(2)15-23-25(10,11)20(4,5)6/h16-17,19H,14-15H2,1-13H3/t16-,17+,19-/m0/s1.
What are the key properties of (4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one?
(4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one has a molecular weight of 402.77 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one is sourced from PubChem (CID 24886405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).