(2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one

C21H42O4Si2 — CID 10971728

IUPAC(2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one
SMILESC[C@H]1C=C(CC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O1
InChIInChI=1S/C21H42O4Si2/c1-16-14-17(19(22)24-16)12-13-18(25-27(10,11)21(5,6)7)15-23-26(8,9)20(2,3)4/h14,16,18H,12-13,15H2,1-11H3/t16-,18+/m0/s1
InChIKeyLRNYPKBFSKBEKT-FUHWJXTLSA-N
MW414.74 g/mol
LogP6.05
Rot. Bonds8

About (2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one

(2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one (PubChem CID 10971728) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is (2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one
PubChem CID10971728
Molecular FormulaC21H42O4Si2
Molecular Weight414.74 g/mol
Exact Mass414.26
IUPAC Name(2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one
SMILESC[C@H]1C=C(CC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O1
InChIInChI=1S/C21H42O4Si2/c1-16-14-17(19(22)24-16)12-13-18(25-27(10,11)21(5,6)7)15-23-26(8,9)20(2,3)4/h14,16,18H,12-13,15H2,1-11H3/t16-,18+/m0/s1
InChIKeyLRNYPKBFSKBEKT-FUHWJXTLSA-N
XLogP6.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.74
LogP ≤ 56.05
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

[(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
CID 10553817
Methyl (3R,4S,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]-4-methoxycyclohex-1-enecarboxylate
CID 139085651
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
CID 10754540
ethyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4-methyl-3-oxohept-6-enoate
CID 135010559
[(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate
CID 154708344
dipropan-2-yl (E)-2-[1-tris(trimethylsilyloxy)silylpropyl]but-2-enedioate
CID 140395774
(Z)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid
CID 141075894
(E)-3-(5-oxo-5-tributylsilyloxypentoxy)carbonylhept-2-enoic acid
CID 141075945
[(1R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 173972651
(2S)-4-[(13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one
CID 10259781
(2S)-4-[(3R,15R)-3,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-trimethylsilyloxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
CID 10533534
(2S)-2-methyl-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5R,6S)-5-trimethylsilyl-1,6-bis(trimethylsilyloxy)undecyl]oxolan-2-yl]oxolan-2-yl]-13-trimethylsilyloxytridecyl]-2H-furan-5-one
CID 10605781

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one (CID 10971728) is (2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one is C[C@H]1C=C(CC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O1.
What is the InChIKey of (2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one?
The InChIKey is LRNYPKBFSKBEKT-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H42O4Si2/c1-16-14-17(19(22)24-16)12-13-18(25-27(10,11)21(5,6)7)15-23-26(8,9)20(2,3)4/h14,16,18H,12-13,15H2,1-11H3/t16-,18+/m0/s1.
What are the key properties of (2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one has a molecular weight of 414.74 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10971728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).