methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate

C22H42O4Si — CID 59550953

IUPACmethyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate
SMILESC=CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)CCC(=O)OC
InChIInChI=1S/C22H42O4Si/c1-12-13-16(2)19(26-27(10,11)21(4,5)6)17(3)20(24)22(7,8)15-14-18(23)25-9/h12,16-17,19H,1,13-15H2,2-11H3/t16-,17+,19-/m0/s1
InChIKeyAGDCCBNNZIPJSR-SCTDSRPQSA-N
MW398.66 g/mol
LogP5.77
Rot. Bonds11

About methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate

methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate (PubChem CID 59550953) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate.

Molecular Properties

Compound Namemethyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate
PubChem CID59550953
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Namemethyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate
SMILESC=CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)CCC(=O)OC
InChIInChI=1S/C22H42O4Si/c1-12-13-16(2)19(26-27(10,11)21(4,5)6)17(3)20(24)22(7,8)15-14-18(23)25-9/h12,16-17,19H,1,13-15H2,2-11H3/t16-,17+,19-/m0/s1
InChIKeyAGDCCBNNZIPJSR-SCTDSRPQSA-N
XLogP5.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate?
The IUPAC name of methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate (CID 59550953) is methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate.
What is the SMILES notation for methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate?
The canonical SMILES for methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate is C=CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)CCC(=O)OC.
What is the InChIKey of methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate?
The InChIKey is AGDCCBNNZIPJSR-SCTDSRPQSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-12-13-16(2)19(26-27(10,11)21(4,5)6)17(3)20(24)22(7,8)15-14-18(23)25-9/h12,16-17,19H,1,13-15H2,2-11H3/t16-,17+,19-/m0/s1.
What are the key properties of methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate?
methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate has a molecular weight of 398.66 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate is sourced from PubChem (CID 59550953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).