tert-butyl (E,9S,12S,13S)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxyoctadec-10-enoate

C34H70O5Si2 — CID 11377032

IUPACtert-butyl (E,9S,12S,13S)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxyoctadec-10-enoate
SMILESCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/[C@@H](O)CCCCCCCC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H70O5Si2/c1-15-16-20-24-29(38-40(11,12)33(5,6)7)30(39-41(13,14)34(8,9)10)27-26-28(35)23-21-18-17-19-22-25-31(36)37-32(2,3)4/h26-30,35H,15-25H2,1-14H3/b27-26+/t28-,29-,30-/m0/s1
InChIKeyYRSAOEMBTMETIG-OPFLKMDCSA-N
MW615.10 g/mol
LogP10.34
Rot. Bonds19

About tert-butyl (E,9S,12S,13S)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxyoctadec-10-enoate

tert-butyl (E,9S,12S,13S)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxyoctadec-10-enoate (PubChem CID 11377032) has the molecular formula C34H70O5Si2 and a molecular weight of 615.10 g/mol. Its IUPAC name is tert-butyl (E,9S,12S,13S)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxyoctadec-10-enoate.

Molecular Properties

Compound Nametert-butyl (E,9S,12S,13S)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxyoctadec-10-enoate
PubChem CID11377032
Molecular FormulaC34H70O5Si2
Molecular Weight615.10 g/mol
Exact Mass614.48
IUPAC Nametert-butyl (E,9S,12S,13S)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxyoctadec-10-enoate
SMILESCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/[C@@H](O)CCCCCCCC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H70O5Si2/c1-15-16-20-24-29(38-40(11,12)33(5,6)7)30(39-41(13,14)34(8,9)10)27-26-28(35)23-21-18-17-19-22-25-31(36)37-32(2,3)4/h26-30,35H,15-25H2,1-14H3/b27-26+/t28-,29-,30-/m0/s1
InChIKeyYRSAOEMBTMETIG-OPFLKMDCSA-N
XLogP10.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.10
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tert-butyl (E,9S,12S,13S)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxyoctadec-10-enoate?
The IUPAC name of tert-butyl (E,9S,12S,13S)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxyoctadec-10-enoate (CID 11377032) is tert-butyl (E,9S,12S,13S)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxyoctadec-10-enoate.
What is the SMILES notation for tert-butyl (E,9S,12S,13S)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxyoctadec-10-enoate?
The canonical SMILES for tert-butyl (E,9S,12S,13S)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxyoctadec-10-enoate is CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/[C@@H](O)CCCCCCCC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (E,9S,12S,13S)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxyoctadec-10-enoate?
The InChIKey is YRSAOEMBTMETIG-OPFLKMDCSA-N. The full InChI is InChI=1S/C34H70O5Si2/c1-15-16-20-24-29(38-40(11,12)33(5,6)7)30(39-41(13,14)34(8,9)10)27-26-28(35)23-21-18-17-19-22-25-31(36)37-32(2,3)4/h26-30,35H,15-25H2,1-14H3/b27-26+/t28-,29-,30-/m0/s1.
What are the key properties of tert-butyl (E,9S,12S,13S)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxyoctadec-10-enoate?
tert-butyl (E,9S,12S,13S)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxyoctadec-10-enoate has a molecular weight of 615.10 g/mol, XLogP of 10.34, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,9S,12S,13S)-12,13-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxyoctadec-10-enoate is sourced from PubChem (CID 11377032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).