tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate

C28H54O5Si — CID 158304623

IUPACtert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate
SMILESCCC[C@H]1CCCC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C28H54O5Si/c1-12-15-23-16-13-14-17-24(18-25(29)32-28(9,10)11)27(30)31-22(8)26(23)33-34(19(2)3,20(4)5)21(6)7/h19-24,26H,12-18H2,1-11H3/t22-,23-,24+,26-/m0/s1
InChIKeyJTCNACFUNDYQHM-SRNFOCHHSA-N
MW498.82 g/mol
LogP7.82
Rot. Bonds9

About tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate

tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate (PubChem CID 158304623) has the molecular formula C28H54O5Si and a molecular weight of 498.82 g/mol. Its IUPAC name is tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate
PubChem CID158304623
Molecular FormulaC28H54O5Si
Molecular Weight498.82 g/mol
Exact Mass498.37
IUPAC Nametert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate
SMILESCCC[C@H]1CCCC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C28H54O5Si/c1-12-15-23-16-13-14-17-24(18-25(29)32-28(9,10)11)27(30)31-22(8)26(23)33-34(19(2)3,20(4)5)21(6)7/h19-24,26H,12-18H2,1-11H3/t22-,23-,24+,26-/m0/s1
InChIKeyJTCNACFUNDYQHM-SRNFOCHHSA-N
XLogP7.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.82
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate (CID 158304623) is tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate is CCC[C@H]1CCCC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate?
The InChIKey is JTCNACFUNDYQHM-SRNFOCHHSA-N. The full InChI is InChI=1S/C28H54O5Si/c1-12-15-23-16-13-14-17-24(18-25(29)32-28(9,10)11)27(30)31-22(8)26(23)33-34(19(2)3,20(4)5)21(6)7/h19-24,26H,12-18H2,1-11H3/t22-,23-,24+,26-/m0/s1.
What are the key properties of tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate?
tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate has a molecular weight of 498.82 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-2-oxo-8-propyl-9-tri(propan-2-yl)silyloxyoxecan-3-yl]acetate is sourced from PubChem (CID 158304623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).