methyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate

C41H78O6Si — CID 10604703

IUPACmethyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate
SMILESCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@@H](O)CC/C=C/CCCCCCCCCC(=O)OC)O2)O1
InChIInChI=1S/C41H78O6Si/c1-8-9-10-11-12-19-22-25-28-39(47-48(6,7)41(2,3)4)38-33-32-37(46-38)36-31-30-35(45-36)34(42)27-24-21-18-16-14-13-15-17-20-23-26-29-40(43)44-5/h18,21,34-39,42H,8-17,19-20,22-33H2,1-7H3/b21-18+/t34-,35-,36-,37-,38-,39-/m0/s1
InChIKeyAHIKBYRXWUZAPW-QMMDCDIDSA-N
MW695.15 g/mol
LogP11.38
Rot. Bonds27

About methyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate

methyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate (PubChem CID 10604703) has the molecular formula C41H78O6Si and a molecular weight of 695.15 g/mol. Its IUPAC name is methyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate.

Molecular Properties

Compound Namemethyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate
PubChem CID10604703
Molecular FormulaC41H78O6Si
Molecular Weight695.15 g/mol
Exact Mass694.56
IUPAC Namemethyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate
SMILESCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@@H](O)CC/C=C/CCCCCCCCCC(=O)OC)O2)O1
InChIInChI=1S/C41H78O6Si/c1-8-9-10-11-12-19-22-25-28-39(47-48(6,7)41(2,3)4)38-33-32-37(46-38)36-31-30-35(45-36)34(42)27-24-21-18-16-14-13-15-17-20-23-26-29-40(43)44-5/h18,21,34-39,42H,8-17,19-20,22-33H2,1-7H3/b21-18+/t34-,35-,36-,37-,38-,39-/m0/s1
InChIKeyAHIKBYRXWUZAPW-QMMDCDIDSA-N
XLogP11.38
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.15
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze methyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate with MolForge

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Related Compounds

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CID 90411413

Frequently Asked Questions

What is the IUPAC name of methyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate?
The IUPAC name of methyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate (CID 10604703) is methyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate.
What is the SMILES notation for methyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate?
The canonical SMILES for methyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate is CCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@@H](O)CC/C=C/CCCCCCCCCC(=O)OC)O2)O1.
What is the InChIKey of methyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate?
The InChIKey is AHIKBYRXWUZAPW-QMMDCDIDSA-N. The full InChI is InChI=1S/C41H78O6Si/c1-8-9-10-11-12-19-22-25-28-39(47-48(6,7)41(2,3)4)38-33-32-37(46-38)36-31-30-35(45-36)34(42)27-24-21-18-16-14-13-15-17-20-23-26-29-40(43)44-5/h18,21,34-39,42H,8-17,19-20,22-33H2,1-7H3/b21-18+/t34-,35-,36-,37-,38-,39-/m0/s1.
What are the key properties of methyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate?
methyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate has a molecular weight of 695.15 g/mol, XLogP of 11.38, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,15S)-15-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-15-hydroxypentadec-11-enoate is sourced from PubChem (CID 10604703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).