methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

C21H42O5Si — CID 53230772

IUPACmethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
SMILESCCCCCCC[C@H]1OC(C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C21H42O5Si/c1-10-11-12-13-14-15-16-17(25-21(5,6)24-16)18(19(22)23-7)26-27(8,9)20(2,3)4/h16-18H,10-15H2,1-9H3/t16-,17+,18-/m1/s1
InChIKeyCNQDBYYNBUDLGA-FGTMMUONSA-N
MW402.65 g/mol
LogP5.43
Rot. Bonds10

About methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate (PubChem CID 53230772) has the molecular formula C21H42O5Si and a molecular weight of 402.65 g/mol. Its IUPAC name is methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
PubChem CID53230772
Molecular FormulaC21H42O5Si
Molecular Weight402.65 g/mol
Exact Mass402.28
IUPAC Namemethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
SMILESCCCCCCC[C@H]1OC(C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C21H42O5Si/c1-10-11-12-13-14-15-16-17(25-21(5,6)24-16)18(19(22)23-7)26-27(8,9)20(2,3)4/h16-18H,10-15H2,1-9H3/t16-,17+,18-/m1/s1
InChIKeyCNQDBYYNBUDLGA-FGTMMUONSA-N
XLogP5.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.65
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-[[2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dioxolan-2-yl]methyl]-4-hydroxyoxolan-2-one
CID 46180492
(4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 102409648
methyl (4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102587266
(4r,5s)-Ethyl 5-[(s)-3-(t-butyldimethylsilyloxy)butyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 129843423
(3R,4R)-3,4-bis(triethylsilyloxy)-1,10-dioxaspiro[4.5]decan-2-one
CID 138983144
2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propanoyl-1,3-dioxolan-4-yl]propan-1-one
CID 162402950
ethyl (2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxooxane-2-carboxylate
CID 10716123
Methyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2-octyl-1,3-dioxolane-4-carboxylate
CID 69670067
(3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one
CID 158362036
CID 170946192
CID 170946192
Methyl 5-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-methyl-2-octyl-1,3-dioxolane-4-carboxylate
CID 173199777
(4R,5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R)-5-oxooxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11024765

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate (CID 53230772) is methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate is CCCCCCC[C@H]1OC(C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The InChIKey is CNQDBYYNBUDLGA-FGTMMUONSA-N. The full InChI is InChI=1S/C21H42O5Si/c1-10-11-12-13-14-15-16-17(25-21(5,6)24-16)18(19(22)23-7)26-27(8,9)20(2,3)4/h16-18H,10-15H2,1-9H3/t16-,17+,18-/m1/s1.
What are the key properties of methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate has a molecular weight of 402.65 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 53230772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).