propan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate

C18H34O4Si — CID 11210065

IUPACpropan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(=O)C(=O)OC(C)C
InChIInChI=1S/C18H34O4Si/c1-10-11-16(22-23(8,9)18(5,6)7)14(4)12-15(19)17(20)21-13(2)3/h10-11,13-14,16H,12H2,1-9H3/b11-10+/t14-,16-/m0/s1
InChIKeyFIUVNBRFYUJNRI-BJCHZKIZSA-N
MW342.55 g/mol
LogP4.50
Rot. Bonds8

About propan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate

propan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate (PubChem CID 11210065) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is propan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate.

Molecular Properties

Compound Namepropan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate
PubChem CID11210065
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Namepropan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(=O)C(=O)OC(C)C
InChIInChI=1S/C18H34O4Si/c1-10-11-16(22-23(8,9)18(5,6)7)14(4)12-15(19)17(20)21-13(2)3/h10-11,13-14,16H,12H2,1-9H3/b11-10+/t14-,16-/m0/s1
InChIKeyFIUVNBRFYUJNRI-BJCHZKIZSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-6-prop-2-enylcyclohex-3-en-1-yl]acetate
CID 401705
methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]acetate
CID 11380222
methyl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate
CID 102280765
methyl (5S,6E,8S,9R,11Z)-9-(1-acetyloxyethyl)-5-[tert-butyl(dimethyl)silyl]oxy-8-(dimethoxymethyl)heptadeca-6,11-dienoate
CID 138979853
methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate
CID 102181431
methyl 2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]acetate
CID 140749956
methyl 2-[(1S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 10969821
ethyl 2-[(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6-prop-2-enylcyclohex-3-en-1-yl]acetate
CID 11371667
ethyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]acetate
CID 53493946
ethyl 2-[(1R,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-en-1-yl]acetate
CID 101748991
ethyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate
CID 101776443
diethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate
CID 101956997

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate?
The IUPAC name of propan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate (CID 11210065) is propan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate.
What is the SMILES notation for propan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate?
The canonical SMILES for propan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate is C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate?
The InChIKey is FIUVNBRFYUJNRI-BJCHZKIZSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-10-11-16(22-23(8,9)18(5,6)7)14(4)12-15(19)17(20)21-13(2)3/h10-11,13-14,16H,12H2,1-9H3/b11-10+/t14-,16-/m0/s1.
What are the key properties of propan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate?
propan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate has a molecular weight of 342.55 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate is sourced from PubChem (CID 11210065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).