3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyl-2H-furan-5-one

C24H42O6Si — CID 10072688

IUPAC3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyl-2H-furan-5-one
SMILESCCCCCCCC(=O)C1=C([C@H]2OC(C)(C)O[C@@H]2CO[Si](C)(C)C(C)(C)C)COC1=O
InChIInChI=1S/C24H42O6Si/c1-9-10-11-12-13-14-18(25)20-17(15-27-22(20)26)21-19(29-24(5,6)30-21)16-28-31(7,8)23(2,3)4/h19,21H,9-16H2,1-8H3/t19-,21-/m1/s1
InChIKeyKIBSTEOTYGLDHB-TZIWHRDSSA-N
MW454.68 g/mol
LogP5.31
Rot. Bonds11

About 3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyl-2H-furan-5-one

3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyl-2H-furan-5-one (PubChem CID 10072688) has the molecular formula C24H42O6Si and a molecular weight of 454.68 g/mol. Its IUPAC name is 3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyl-2H-furan-5-one.

Molecular Properties

Compound Name3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyl-2H-furan-5-one
PubChem CID10072688
Molecular FormulaC24H42O6Si
Molecular Weight454.68 g/mol
Exact Mass454.28
IUPAC Name3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyl-2H-furan-5-one
SMILESCCCCCCCC(=O)C1=C([C@H]2OC(C)(C)O[C@@H]2CO[Si](C)(C)C(C)(C)C)COC1=O
InChIInChI=1S/C24H42O6Si/c1-9-10-11-12-13-14-18(25)20-17(15-27-22(20)26)21-19(29-24(5,6)30-21)16-28-31(7,8)23(2,3)4/h19,21H,9-16H2,1-8H3/t19-,21-/m1/s1
InChIKeyKIBSTEOTYGLDHB-TZIWHRDSSA-N
XLogP5.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one
CID 11038087
tert-butyl-[[(4S,5R)-2,2-dimethyl-5-non-2-ynyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 11089942
1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 11471775
ethyl 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135028246
tert-butyl-[[(4S,6S)-6-butyl-2,2-dimethyl-1,3-dioxan-4-yl]methoxy]-dimethylsilane
CID 101195176
ethyl (4R)-4-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate
CID 11153039
[(2S,3S,4S,5R,6R)-2-[[(4S,5S)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethoxy]-3-hexadecanoyloxy-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate
CID 90110930
(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14283028
2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 138967635
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749
(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol
CID 71523919
[(3aR,4Z,6R,6aR)-4-(1-fluoroethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 71614460

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyl-2H-furan-5-one?
The IUPAC name of 3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyl-2H-furan-5-one (CID 10072688) is 3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyl-2H-furan-5-one.
What is the SMILES notation for 3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyl-2H-furan-5-one?
The canonical SMILES for 3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyl-2H-furan-5-one is CCCCCCCC(=O)C1=C([C@H]2OC(C)(C)O[C@@H]2CO[Si](C)(C)C(C)(C)C)COC1=O.
What is the InChIKey of 3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyl-2H-furan-5-one?
The InChIKey is KIBSTEOTYGLDHB-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H42O6Si/c1-9-10-11-12-13-14-18(25)20-17(15-27-22(20)26)21-19(29-24(5,6)30-21)16-28-31(7,8)23(2,3)4/h19,21H,9-16H2,1-8H3/t19-,21-/m1/s1.
What are the key properties of 3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyl-2H-furan-5-one?
3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyl-2H-furan-5-one has a molecular weight of 454.68 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyl-2H-furan-5-one is sourced from PubChem (CID 10072688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).