1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

C18H36O4Si — CID 11515733

IUPAC1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O4Si/c1-12(11-13(2)22-23(9,10)17(4,5)6)15-16(14(3)19)21-18(7,8)20-15/h12-13,15-16H,11H2,1-10H3/t12-,13+,15+,16+/m1/s1
InChIKeyKCWKXKCFLNVYRA-VRKREXBASA-N
MW344.57 g/mol
LogP4.53
Rot. Bonds6

About 1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (PubChem CID 11515733) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is 1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
PubChem CID11515733
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Name1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O4Si/c1-12(11-13(2)22-23(9,10)17(4,5)6)15-16(14(3)19)21-18(7,8)20-15/h12-13,15-16H,11H2,1-10H3/t12-,13+,15+,16+/m1/s1
InChIKeyKCWKXKCFLNVYRA-VRKREXBASA-N
XLogP4.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R,5S)-5-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-triethylsilyloxypropan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11539292
1-[(4R,5S)-5-[(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 11673650
(4r,5s)-Ethyl 5-[(s)-3-(t-butyldimethylsilyloxy)butyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 129843423
dimethyl (4R,5R)-2,2-dimethyl-4-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932018
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethylpentan-1-one
CID 21604455
(4S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 59721595
methyl (4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxy-5-methyloxane-2-carboxylate
CID 89715581
(1S,4R,5S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-1,7-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10711395
(4R,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-6-one
CID 10735076
ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethyl-3-oxohexanoate
CID 10811853
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)heptan-2-one
CID 10882496
(2S,3R)-3-[2-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxirane-2-carbaldehyde
CID 10981227

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The IUPAC name of 1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (CID 11515733) is 1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.
What is the SMILES notation for 1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The canonical SMILES for 1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is CC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The InChIKey is KCWKXKCFLNVYRA-VRKREXBASA-N. The full InChI is InChI=1S/C18H36O4Si/c1-12(11-13(2)22-23(9,10)17(4,5)6)15-16(14(3)19)21-18(7,8)20-15/h12-13,15-16H,11H2,1-10H3/t12-,13+,15+,16+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone has a molecular weight of 344.57 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is sourced from PubChem (CID 11515733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).