methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]hept-2-enoate

C25H40O5Si — CID 11385355

IUPACmethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]hept-2-enoate
SMILESCOC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1OC(C)(C)O[C@@H]1c1ccccc1
InChIInChI=1S/C25H40O5Si/c1-18(22-23(29-25(5,6)28-22)19-14-11-10-12-15-19)20(16-13-17-21(26)27-7)30-31(8,9)24(2,3)4/h10-15,17-18,20,22-23H,16H2,1-9H3/b17-13+/t18-,20-,22+,23+/m0/s1
InChIKeyFKELPNCLZKTBBO-IENDTBRFSA-N
MW448.68 g/mol
LogP6.03
Rot. Bonds8

About methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]hept-2-enoate

methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]hept-2-enoate (PubChem CID 11385355) has the molecular formula C25H40O5Si and a molecular weight of 448.68 g/mol. Its IUPAC name is methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]hept-2-enoate
PubChem CID11385355
Molecular FormulaC25H40O5Si
Molecular Weight448.68 g/mol
Exact Mass448.26
IUPAC Namemethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]hept-2-enoate
SMILESCOC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1OC(C)(C)O[C@@H]1c1ccccc1
InChIInChI=1S/C25H40O5Si/c1-18(22-23(29-25(5,6)28-22)19-14-11-10-12-15-19)20(16-13-17-21(26)27-7)30-31(8,9)24(2,3)4/h10-15,17-18,20,22-23H,16H2,1-9H3/b17-13+/t18-,20-,22+,23+/m0/s1
InChIKeyFKELPNCLZKTBBO-IENDTBRFSA-N
XLogP6.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.68
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(5R,7S,8S)-2-oxo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-8-yl] (E)-3-phenylprop-2-enoate
CID 137653342
[(5R,7R,8S)-2-oxo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-8-yl] (E)-3-phenylprop-2-enoate
CID 137657648
[(5S,7R,8S)-2-oxo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-8-yl] (E)-3-phenylprop-2-enoate
CID 137658799
[(5R,7S,8S)-2-oxo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-8-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 137640465
[(5R,7R,8S)-2-oxo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-8-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 137642450
[(5S,7S,8S)-2-oxo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-8-yl] (E)-3-phenylprop-2-enoate
CID 137644933
[(5S,7R,8S)-2-oxo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-8-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 137653625
[(5S,7S,8S)-2-oxo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-8-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 137656709
3-Acetylaltholactone
CID 10355968
Goniodiol diacetate
CID 11012583
benzyl (E)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 44420182
benzyl (Z)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 44420192

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]hept-2-enoate?
The IUPAC name of methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]hept-2-enoate (CID 11385355) is methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]hept-2-enoate.
What is the SMILES notation for methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]hept-2-enoate?
The canonical SMILES for methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]hept-2-enoate is COC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1OC(C)(C)O[C@@H]1c1ccccc1.
What is the InChIKey of methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]hept-2-enoate?
The InChIKey is FKELPNCLZKTBBO-IENDTBRFSA-N. The full InChI is InChI=1S/C25H40O5Si/c1-18(22-23(29-25(5,6)28-22)19-14-11-10-12-15-19)20(16-13-17-21(26)27-7)30-31(8,9)24(2,3)4/h10-15,17-18,20,22-23H,16H2,1-9H3/b17-13+/t18-,20-,22+,23+/m0/s1.
What are the key properties of methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]hept-2-enoate?
methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]hept-2-enoate has a molecular weight of 448.68 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]hept-2-enoate is sourced from PubChem (CID 11385355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).