(3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol

C39H58O3Si2 — CID 11734861

IUPAC(3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol
SMILESC=C[C@H](C#CC#CC[C@@H](O)[C@@H](CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H58O3Si2/c1-11-13-14-15-25-32-37(42-43(9,10)38(3,4)5)36(40)31-24-16-19-26-33(12-2)41-44(39(6,7)8,34-27-20-17-21-28-34)35-29-22-18-23-30-35/h12,17-18,20-23,27-30,33,36-37,40H,2,11,13-15,25,31-32H2,1,3-10H3/t33-,36-,37-/m1/s1
InChIKeyGPKVFLLZEBORRC-KUAYXKFLSA-N
MW631.06 g/mol
LogP8.63
Rot. Bonds15

About (3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol

(3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol (PubChem CID 11734861) has the molecular formula C39H58O3Si2 and a molecular weight of 631.06 g/mol. Its IUPAC name is (3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol.

Molecular Properties

Compound Name(3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol
PubChem CID11734861
Molecular FormulaC39H58O3Si2
Molecular Weight631.06 g/mol
Exact Mass630.39
IUPAC Name(3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol
SMILESC=C[C@H](C#CC#CC[C@@H](O)[C@@H](CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H58O3Si2/c1-11-13-14-15-25-32-37(42-43(9,10)38(3,4)5)36(40)31-24-16-19-26-33(12-2)41-44(39(6,7)8,34-27-20-17-21-28-34)35-29-22-18-23-30-35/h12,17-18,20-23,27-30,33,36-37,40H,2,11,13-15,25,31-32H2,1,3-10H3/t33-,36-,37-/m1/s1
InChIKeyGPKVFLLZEBORRC-KUAYXKFLSA-N
XLogP8.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.06
LogP ≤ 58.63
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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Frequently Asked Questions

What is the IUPAC name of (3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol?
The IUPAC name of (3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol (CID 11734861) is (3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol.
What is the SMILES notation for (3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol?
The canonical SMILES for (3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol is C=C[C@H](C#CC#CC[C@@H](O)[C@@H](CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol?
The InChIKey is GPKVFLLZEBORRC-KUAYXKFLSA-N. The full InChI is InChI=1S/C39H58O3Si2/c1-11-13-14-15-25-32-37(42-43(9,10)38(3,4)5)36(40)31-24-16-19-26-33(12-2)41-44(39(6,7)8,34-27-20-17-21-28-34)35-29-22-18-23-30-35/h12,17-18,20-23,27-30,33,36-37,40H,2,11,13-15,25,31-32H2,1,3-10H3/t33-,36-,37-/m1/s1.
What are the key properties of (3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol?
(3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol has a molecular weight of 631.06 g/mol, XLogP of 8.63, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol is sourced from PubChem (CID 11734861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).