(3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one

C20H42O4Si2 — CID 44604624

IUPAC(3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one
SMILESC[C@@H]1C[C@@H]([C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1=O
InChIInChI=1S/C20H42O4Si2/c1-15-14-17(23-18(15)21)16(24-26(10,11)20(5,6)7)12-13-22-25(8,9)19(2,3)4/h15-17H,12-14H2,1-11H3/t15-,16+,17+/m1/s1
InChIKeyDIQRKVSWADGYIS-IKGGRYGDSA-N
MW402.72 g/mol
LogP5.74
Rot. Bonds7

About (3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one

(3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one (PubChem CID 44604624) has the molecular formula C20H42O4Si2 and a molecular weight of 402.72 g/mol. Its IUPAC name is (3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one
PubChem CID44604624
Molecular FormulaC20H42O4Si2
Molecular Weight402.72 g/mol
Exact Mass402.26
IUPAC Name(3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one
SMILESC[C@@H]1C[C@@H]([C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1=O
InChIInChI=1S/C20H42O4Si2/c1-15-14-17(23-18(15)21)16(24-26(10,11)20(5,6)7)12-13-22-25(8,9)19(2,3)4/h15-17H,12-14H2,1-11H3/t15-,16+,17+/m1/s1
InChIKeyDIQRKVSWADGYIS-IKGGRYGDSA-N
XLogP5.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.72
LogP ≤ 55.74
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

ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate
CID 154722516
(2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethyl-9-tri(propan-2-yl)silyloxynonanal
CID 21638271
(5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]oxolan-2-one
CID 10499676
(5S)-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-5-methyloxolan-2-one
CID 11013732
ethyl 3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 44515757
methyl (3R)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylbutanoate
CID 101383532
methyl (3S)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylbutanoate
CID 101383533
methyl (3R)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butanoate
CID 101383534
ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate
CID 134845346
methyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate
CID 134971262
methyl (3S)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butanoate
CID 135001185
(2R,4S,5R,6S,8R)-4,6-dimethoxy-2,8-dimethyl-5-triethylsilyloxy-9-tri(propan-2-yl)silyloxynonanal
CID 135049191

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one?
The IUPAC name of (3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one (CID 44604624) is (3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one.
What is the SMILES notation for (3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one?
The canonical SMILES for (3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one is C[C@@H]1C[C@@H]([C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1=O.
What is the InChIKey of (3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one?
The InChIKey is DIQRKVSWADGYIS-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H42O4Si2/c1-15-14-17(23-18(15)21)16(24-26(10,11)20(5,6)7)12-13-22-25(8,9)19(2,3)4/h15-17H,12-14H2,1-11H3/t15-,16+,17+/m1/s1.
What are the key properties of (3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one?
(3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one has a molecular weight of 402.72 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one is sourced from PubChem (CID 44604624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).