3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate

C80H156O11Si — CID 165379738

IUPAC3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCO[C@@H]1O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)[C@H]1OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C80H156O11Si/c1-13-19-37-49-71(50-38-20-14-2)58-64-84-75(81)55-43-31-25-28-34-46-61-87-78-74(67-90-92(68(7)8,69(9)10)70(11)12)91-80(89-63-48-36-30-27-33-45-57-77(83)86-66-60-73(53-41-23-17-5)54-42-24-18-6)79(78)88-62-47-35-29-26-32-44-56-76(82)85-65-59-72(51-39-21-15-3)52-40-22-16-4/h68-74,78-80H,13-67H2,1-12H3/t74-,78-,79-,80-/m1/s1
InChIKeySTCZJGLJSXSEES-NNYIXKNMSA-N
MW1322.20 g/mol
LogP24.01
Rot. Bonds69

About 3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate

3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate (PubChem CID 165379738) has the molecular formula C80H156O11Si and a molecular weight of 1322.20 g/mol. Its IUPAC name is 3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate.

Molecular Properties

Compound Name3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate
PubChem CID165379738
Molecular FormulaC80H156O11Si
Molecular Weight1322.20 g/mol
Exact Mass1321.14
IUPAC Name3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCO[C@@H]1O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)[C@H]1OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C80H156O11Si/c1-13-19-37-49-71(50-38-20-14-2)58-64-84-75(81)55-43-31-25-28-34-46-61-87-78-74(67-90-92(68(7)8,69(9)10)70(11)12)91-80(89-63-48-36-30-27-33-45-57-77(83)86-66-60-73(53-41-23-17-5)54-42-24-18-6)79(78)88-62-47-35-29-26-32-44-56-76(82)85-65-59-72(51-39-21-15-3)52-40-22-16-4/h68-74,78-80H,13-67H2,1-12H3/t74-,78-,79-,80-/m1/s1
InChIKeySTCZJGLJSXSEES-NNYIXKNMSA-N
XLogP24.01
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds69
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.20
LogP ≤ 524.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate?
The IUPAC name of 3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate (CID 165379738) is 3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate.
What is the SMILES notation for 3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate?
The canonical SMILES for 3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCO[C@@H]1O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)[C@H]1OCCCCCCCCC(=O)OCCC(CCCCC)CCCCC.
What is the InChIKey of 3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate?
The InChIKey is STCZJGLJSXSEES-NNYIXKNMSA-N. The full InChI is InChI=1S/C80H156O11Si/c1-13-19-37-49-71(50-38-20-14-2)58-64-84-75(81)55-43-31-25-28-34-46-61-87-78-74(67-90-92(68(7)8,69(9)10)70(11)12)91-80(89-63-48-36-30-27-33-45-57-77(83)86-66-60-73(53-41-23-17-5)54-42-24-18-6)79(78)88-62-47-35-29-26-32-44-56-76(82)85-65-59-72(51-39-21-15-3)52-40-22-16-4/h68-74,78-80H,13-67H2,1-12H3/t74-,78-,79-,80-/m1/s1.
What are the key properties of 3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate?
3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate has a molecular weight of 1322.20 g/mol, XLogP of 24.01, 69 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 9-[(2R,3R,4R,5R)-4,5-bis[9-oxo-9-(3-pentyloctoxy)nonoxy]-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxynonanoate is sourced from PubChem (CID 165379738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).