(4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one

C18H36O5Si — CID 139091134

IUPAC(4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one
SMILESCCC(=O)[C@@H](C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C18H36O5Si/c1-10-13(19)12(2)15(20)16(14-11-21-18(6,7)22-14)23-24(8,9)17(3,4)5/h12,14-16,20H,10-11H2,1-9H3/t12-,14+,15+,16-/m1/s1
InChIKeyUUXMWPIILUBSOS-SYAUCNOPSA-N
MW360.57 g/mol
LogP3.50
Rot. Bonds7

About (4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one

(4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one (PubChem CID 139091134) has the molecular formula C18H36O5Si and a molecular weight of 360.57 g/mol. Its IUPAC name is (4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one.

Molecular Properties

Compound Name(4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one
PubChem CID139091134
Molecular FormulaC18H36O5Si
Molecular Weight360.57 g/mol
Exact Mass360.23
IUPAC Name(4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one
SMILESCCC(=O)[C@@H](C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C18H36O5Si/c1-10-13(19)12(2)15(20)16(14-11-21-18(6,7)22-14)23-24(8,9)17(3,4)5/h12,14-16,20H,10-11H2,1-9H3/t12-,14+,15+,16-/m1/s1
InChIKeyUUXMWPIILUBSOS-SYAUCNOPSA-N
XLogP3.50
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one with MolForge

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Related Compounds

(1S,2S,4S)-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-1-hydroxy-2,5,5-trimethyl-4-trimethylsilyloxyhexan-3-one
CID 134846360
(4R)-4-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
CID 134934693
(4S)-4-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
CID 134934698
(1R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-4-methylpentan-3-one
CID 134934791
(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-4-methylpentan-3-one
CID 134934800
(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-4,4-dimethylpentan-3-one
CID 134934881
(1R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-4,4-dimethylpentan-3-one
CID 134934893
8-t-Butyldimethylsilyloxy-1-(2,2-Dimethyl-1,3-Dioxolan-4-yl)-2-Hydroxyoctan-4-One
CID 10317308
(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypentan-3-one
CID 58479496
(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypentan-3-one
CID 58479497
(2R)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-3-one
CID 59071259
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)hexanoic acid
CID 67266110

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one?
The IUPAC name of (4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one (CID 139091134) is (4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one.
What is the SMILES notation for (4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one?
The canonical SMILES for (4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one is CCC(=O)[C@@H](C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one?
The InChIKey is UUXMWPIILUBSOS-SYAUCNOPSA-N. The full InChI is InChI=1S/C18H36O5Si/c1-10-13(19)12(2)15(20)16(14-11-21-18(6,7)22-14)23-24(8,9)17(3,4)5/h12,14-16,20H,10-11H2,1-9H3/t12-,14+,15+,16-/m1/s1.
What are the key properties of (4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one?
(4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one has a molecular weight of 360.57 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylhexan-3-one is sourced from PubChem (CID 139091134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).