(E,8S)-17-[tert-butyl(dimethyl)silyl]oxyheptadec-9-en-11,13-diyn-8-ol

C23H40O2Si — CID 11303416

IUPAC(E,8S)-17-[tert-butyl(dimethyl)silyl]oxyheptadec-9-en-11,13-diyn-8-ol
SMILESCCCCCCC[C@H](O)/C=C/C#CC#CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H40O2Si/c1-7-8-9-13-16-19-22(24)20-17-14-11-10-12-15-18-21-25-26(5,6)23(2,3)4/h17,20,22,24H,7-9,13,15-16,18-19,21H2,1-6H3/b20-17+/t22-/m0/s1
InChIKeyAXAIHXBHYOCJEU-YDPLAMGBSA-N
MW376.66 g/mol
LogP6.07
Rot. Bonds11

About (E,8S)-17-[tert-butyl(dimethyl)silyl]oxyheptadec-9-en-11,13-diyn-8-ol

(E,8S)-17-[tert-butyl(dimethyl)silyl]oxyheptadec-9-en-11,13-diyn-8-ol (PubChem CID 11303416) has the molecular formula C23H40O2Si and a molecular weight of 376.66 g/mol. Its IUPAC name is (E,8S)-17-[tert-butyl(dimethyl)silyl]oxyheptadec-9-en-11,13-diyn-8-ol.

Molecular Properties

Compound Name(E,8S)-17-[tert-butyl(dimethyl)silyl]oxyheptadec-9-en-11,13-diyn-8-ol
PubChem CID11303416
Molecular FormulaC23H40O2Si
Molecular Weight376.66 g/mol
Exact Mass376.28
IUPAC Name(E,8S)-17-[tert-butyl(dimethyl)silyl]oxyheptadec-9-en-11,13-diyn-8-ol
SMILESCCCCCCC[C@H](O)/C=C/C#CC#CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H40O2Si/c1-7-8-9-13-16-19-22(24)20-17-14-11-10-12-15-18-21-25-26(5,6)23(2,3)4/h17,20,22,24H,7-9,13,15-16,18-19,21H2,1-6H3/b20-17+/t22-/m0/s1
InChIKeyAXAIHXBHYOCJEU-YDPLAMGBSA-N
XLogP6.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.66
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8Z)-(+)-1,8-Heptadecadiene-4,6-diyne-3,10-diol
CID 6438621
Virol C
CID 11108150
1,8-Heptadecadiene-4,6-diyne-3,10-diol
CID 4557
(3S)-Diynene
CID 5469784
Panaxydiol
CID 95790147
(9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol
CID 6475017
(Z,11S,16S)-octadec-9-en-12,14-diyne-1,11,16-triol
CID 156012155
Npc77822
CID 5318010
(8E)-heptadeca-8,16-dien-4,6-diyne-3,10-diol
CID 162655183
(E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol
CID 52914007
(E,9S,16R)-octadec-10-en-12,14-diyne-1,9,16-triol
CID 53348970
(Z,3S,8S)-heptadec-9-en-4,6-diyne-3,8,11-triol
CID 156011723

Frequently Asked Questions

What is the IUPAC name of (E,8S)-17-[tert-butyl(dimethyl)silyl]oxyheptadec-9-en-11,13-diyn-8-ol?
The IUPAC name of (E,8S)-17-[tert-butyl(dimethyl)silyl]oxyheptadec-9-en-11,13-diyn-8-ol (CID 11303416) is (E,8S)-17-[tert-butyl(dimethyl)silyl]oxyheptadec-9-en-11,13-diyn-8-ol.
What is the SMILES notation for (E,8S)-17-[tert-butyl(dimethyl)silyl]oxyheptadec-9-en-11,13-diyn-8-ol?
The canonical SMILES for (E,8S)-17-[tert-butyl(dimethyl)silyl]oxyheptadec-9-en-11,13-diyn-8-ol is CCCCCCC[C@H](O)/C=C/C#CC#CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,8S)-17-[tert-butyl(dimethyl)silyl]oxyheptadec-9-en-11,13-diyn-8-ol?
The InChIKey is AXAIHXBHYOCJEU-YDPLAMGBSA-N. The full InChI is InChI=1S/C23H40O2Si/c1-7-8-9-13-16-19-22(24)20-17-14-11-10-12-15-18-21-25-26(5,6)23(2,3)4/h17,20,22,24H,7-9,13,15-16,18-19,21H2,1-6H3/b20-17+/t22-/m0/s1.
What are the key properties of (E,8S)-17-[tert-butyl(dimethyl)silyl]oxyheptadec-9-en-11,13-diyn-8-ol?
(E,8S)-17-[tert-butyl(dimethyl)silyl]oxyheptadec-9-en-11,13-diyn-8-ol has a molecular weight of 376.66 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,8S)-17-[tert-butyl(dimethyl)silyl]oxyheptadec-9-en-11,13-diyn-8-ol is sourced from PubChem (CID 11303416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).