(8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol

C29H54O3Si2 — CID 102372663

IUPAC(8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol
SMILESC=C[C@H](C#CC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O3Si2/c1-13-15-16-17-20-23-26(30)27(32-34(11,12)29(6,7)8)24-21-18-19-22-25(14-2)31-33(9,10)28(3,4)5/h14,25-27,30H,2,13,15-17,20,23-24H2,1,3-12H3/t25-,26-,27-/m1/s1
InChIKeyLVQQLSTWCIQQPD-ZONZVBGPSA-N
MW506.92 g/mol
LogP8.07
Rot. Bonds13

About (8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol

(8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol (PubChem CID 102372663) has the molecular formula C29H54O3Si2 and a molecular weight of 506.92 g/mol. Its IUPAC name is (8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol.

Molecular Properties

Compound Name(8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol
PubChem CID102372663
Molecular FormulaC29H54O3Si2
Molecular Weight506.92 g/mol
Exact Mass506.36
IUPAC Name(8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol
SMILESC=C[C@H](C#CC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O3Si2/c1-13-15-16-17-20-23-26(30)27(32-34(11,12)29(6,7)8)24-21-18-19-22-25(14-2)31-33(9,10)28(3,4)5/h14,25-27,30H,2,13,15-17,20,23-24H2,1,3-12H3/t25-,26-,27-/m1/s1
InChIKeyLVQQLSTWCIQQPD-ZONZVBGPSA-N
XLogP8.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.92
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol
CID 95359672
(7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-2-en-5-yn-8-ol
CID 11004104
(3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
CID 162880881
(3R,9S,10S)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
CID 16656203
(Z,6R)-1-[tert-butyl(dimethyl)silyl]oxypentacos-16-en-2,4-diyn-6-ol
CID 11179314
tert-butyl-dimethyl-tridecan-2-yloxysilane
CID 102272520
tert-butyl-dimethyl-pentadecan-2-yloxysilane
CID 6430239
tert-butyl-hex-1-en-3-yloxy-dimethylsilane
CID 11206678
tert-butyl-[(4S,7R)-4-[tert-butyl(dimethyl)silyl]oxyhenicos-1-en-7-yl]oxy-dimethylsilane
CID 11215040
tert-butyl-[(10S)-henicos-7-yn-10-yl]oxy-dimethylsilane
CID 156597203
CID 11966927
CID 11966927
tert-butyl-[(6R,7S)-7-iodododecan-6-yl]oxy-dimethylsilane
CID 15315171

Frequently Asked Questions

What is the IUPAC name of (8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol?
The IUPAC name of (8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol (CID 102372663) is (8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol.
What is the SMILES notation for (8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol?
The canonical SMILES for (8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol is C=C[C@H](C#CC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CCCCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol?
The InChIKey is LVQQLSTWCIQQPD-ZONZVBGPSA-N. The full InChI is InChI=1S/C29H54O3Si2/c1-13-15-16-17-20-23-26(30)27(32-34(11,12)29(6,7)8)24-21-18-19-22-25(14-2)31-33(9,10)28(3,4)5/h14,25-27,30H,2,13,15-17,20,23-24H2,1,3-12H3/t25-,26-,27-/m1/s1.
What are the key properties of (8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol?
(8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol has a molecular weight of 506.92 g/mol, XLogP of 8.07, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,15R)-9,15-bis[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-11,13-diyn-8-ol is sourced from PubChem (CID 102372663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).