(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one

C19H40O3Si — CID 11067932

IUPAC(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one
SMILESCC(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCCO
InChIInChI=1S/C19H40O3Si/c1-14(2)17(21)16(4)18(15(3)12-10-11-13-20)22-23(8,9)19(5,6)7/h14-16,18,20H,10-13H2,1-9H3/t15-,16-,18-/m0/s1
InChIKeyUSTVRATXYUUHQV-BQFCYCMXSA-N
MW344.61 g/mol
LogP5.04
Rot. Bonds10

About (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one

(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one (PubChem CID 11067932) has the molecular formula C19H40O3Si and a molecular weight of 344.61 g/mol. Its IUPAC name is (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one.

Molecular Properties

Compound Name(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one
PubChem CID11067932
Molecular FormulaC19H40O3Si
Molecular Weight344.61 g/mol
Exact Mass344.27
IUPAC Name(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one
SMILESCC(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCCO
InChIInChI=1S/C19H40O3Si/c1-14(2)17(21)16(4)18(15(3)12-10-11-13-20)22-23(8,9)19(5,6)7/h14-16,18,20H,10-13H2,1-9H3/t15-,16-,18-/m0/s1
InChIKeyUSTVRATXYUUHQV-BQFCYCMXSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;6-[tert-butyl(dimethyl)silyl]oxyheptan-1-ol
CID 71401033
(5R,8R)-8-[tert-butyl(dimethyl)silyl]oxynonane-1,5-diol
CID 101258816
(5R,8S)-8-[tert-butyl(dimethyl)silyl]oxynonane-1,5-diol
CID 101258818
(3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one
CID 11648709
tert-butyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypentanoate
CID 162715349
(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol
CID 90954656
3-[tert-butyl(dimethyl)silyl]oxybutan-1-ol
CID 554645
(3S,4S,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione
CID 11649235
(3R,4R,8R,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-9-triethylsilyloxydodecane-5,7-dione
CID 11540838
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypentan-2-one
CID 10633359
(Z,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-4-en-1-ol
CID 10634072
(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylheptanoic acid
CID 15469389

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one?
The IUPAC name of (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one (CID 11067932) is (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one.
What is the SMILES notation for (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one?
The canonical SMILES for (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one is CC(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCCO.
What is the InChIKey of (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one?
The InChIKey is USTVRATXYUUHQV-BQFCYCMXSA-N. The full InChI is InChI=1S/C19H40O3Si/c1-14(2)17(21)16(4)18(15(3)12-10-11-13-20)22-23(8,9)19(5,6)7/h14-16,18,20H,10-13H2,1-9H3/t15-,16-,18-/m0/s1.
What are the key properties of (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one?
(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one has a molecular weight of 344.61 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one is sourced from PubChem (CID 11067932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).