3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one

C23H42O8Si — CID 11038087

IUPAC3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one
SMILESCCCCCC(=O)C1=C([C@@H](OCOC)[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC)COC1=O
InChIInChI=1S/C23H42O8Si/c1-9-10-11-12-18(24)20-17(13-28-22(20)25)21(30-16-27-6)19(29-15-26-5)14-31-32(7,8)23(2,3)4/h19,21H,9-16H2,1-8H3/t19-,21-/m1/s1
InChIKeyUHTGREDVJCEZRF-TZIWHRDSSA-N
MW474.67 g/mol
LogP3.99
Rot. Bonds16

About 3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one

3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one (PubChem CID 11038087) has the molecular formula C23H42O8Si and a molecular weight of 474.67 g/mol. Its IUPAC name is 3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one.

Molecular Properties

Compound Name3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one
PubChem CID11038087
Molecular FormulaC23H42O8Si
Molecular Weight474.67 g/mol
Exact Mass474.26
IUPAC Name3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one
SMILESCCCCCC(=O)C1=C([C@@H](OCOC)[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC)COC1=O
InChIInChI=1S/C23H42O8Si/c1-9-10-11-12-18(24)20-17(13-28-22(20)25)21(30-16-27-6)19(29-15-26-5)14-31-32(7,8)23(2,3)4/h19,21H,9-16H2,1-8H3/t19-,21-/m1/s1
InChIKeyUHTGREDVJCEZRF-TZIWHRDSSA-N
XLogP3.99
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate
CID 11103032
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
(2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)butan-2-ol
CID 101252863
(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,4-bis(methoxymethoxy)pentan-2-one
CID 10948163
[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl] tetradecanoate
CID 11015240
tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxononan-2-yl]carbamate
CID 11523916
2-[[tert-butyl(dimethyl)silyl]oxymethyl]dodecanoic acid
CID 25213691
[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate
CID 10604124
1-[tert-butyl(dimethyl)silyl]oxyhenicosan-2-ol
CID 168831338
(2R)-1-[tert-butyl(dimethyl)silyl]oxyundecan-2-ol
CID 11266641
(2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(methoxymethoxy)-3-methylcyclopropyl]-2,3-bis(phenylmethoxy)butan-1-ol
CID 10437043
benzyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate
CID 142613828

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one?
The IUPAC name of 3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one (CID 11038087) is 3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one.
What is the SMILES notation for 3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one?
The canonical SMILES for 3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one is CCCCCC(=O)C1=C([C@@H](OCOC)[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC)COC1=O.
What is the InChIKey of 3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one?
The InChIKey is UHTGREDVJCEZRF-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H42O8Si/c1-9-10-11-12-18(24)20-17(13-28-22(20)25)21(30-16-27-6)19(29-15-26-5)14-31-32(7,8)23(2,3)4/h19,21H,9-16H2,1-8H3/t19-,21-/m1/s1.
What are the key properties of 3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one?
3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one has a molecular weight of 474.67 g/mol, XLogP of 3.99, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one is sourced from PubChem (CID 11038087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).