(5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one

C48H83F15O5Si3 — CID 162538164

IUPAC(5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one
SMILESCCCCC[C@@H]1CCCCC[C@@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)C[C@@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)C=CC(=O)O1
InChIInChI=1S/C48H83F15O5Si3/c1-14-15-17-20-38-21-18-16-19-22-39(66-69(32(2)3,33(4)5)28-25-43(49,50)46(55,56)57)31-41(68-71(36(10)11,37(12)13)30-27-45(53,54)48(61,62)63)40(23-24-42(64)65-38)67-70(34(6)7,35(8)9)29-26-44(51,52)47(58,59)60/h23-24,32-41H,14-22,25-31H2,1-13H3/t38-,39-,40-,41-/m1/s1
InChIKeyNFTPGSZTVDTBJL-GAKQXGIYSA-N
MW1109.41 g/mol
LogP18.60
Rot. Bonds25

About (5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one

(5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one (PubChem CID 162538164) has the molecular formula C48H83F15O5Si3 and a molecular weight of 1109.41 g/mol. Its IUPAC name is (5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one.

Molecular Properties

Compound Name(5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one
PubChem CID162538164
Molecular FormulaC48H83F15O5Si3
Molecular Weight1109.41 g/mol
Exact Mass1108.53
IUPAC Name(5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one
SMILESCCCCC[C@@H]1CCCCC[C@@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)C[C@@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)C=CC(=O)O1
InChIInChI=1S/C48H83F15O5Si3/c1-14-15-17-20-38-21-18-16-19-22-39(66-69(32(2)3,33(4)5)28-25-43(49,50)46(55,56)57)31-41(68-71(36(10)11,37(12)13)30-27-45(53,54)48(61,62)63)40(23-24-42(64)65-38)67-70(34(6)7,35(8)9)29-26-44(51,52)47(58,59)60/h23-24,32-41H,14-22,25-31H2,1-13H3/t38-,39-,40-,41-/m1/s1
InChIKeyNFTPGSZTVDTBJL-GAKQXGIYSA-N
XLogP18.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.41
LogP ≤ 518.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one?
The IUPAC name of (5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one (CID 162538164) is (5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one.
What is the SMILES notation for (5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one?
The canonical SMILES for (5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one is CCCCC[C@@H]1CCCCC[C@@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)C[C@@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)C=CC(=O)O1.
What is the InChIKey of (5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one?
The InChIKey is NFTPGSZTVDTBJL-GAKQXGIYSA-N. The full InChI is InChI=1S/C48H83F15O5Si3/c1-14-15-17-20-38-21-18-16-19-22-39(66-69(32(2)3,33(4)5)28-25-43(49,50)46(55,56)57)31-41(68-71(36(10)11,37(12)13)30-27-45(53,54)48(61,62)63)40(23-24-42(64)65-38)67-70(34(6)7,35(8)9)29-26-44(51,52)47(58,59)60/h23-24,32-41H,14-22,25-31H2,1-13H3/t38-,39-,40-,41-/m1/s1.
What are the key properties of (5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one?
(5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one has a molecular weight of 1109.41 g/mol, XLogP of 18.60, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,8R,14R)-5,6,8-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]-14-pentyl-1-oxacyclotetradec-3-en-2-one is sourced from PubChem (CID 162538164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).