(5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one

C24H46O3Si — CID 10862501

IUPAC(5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one
SMILESCCCCC[C@@H]1CCCCC[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C/CCC(=O)O1
InChIInChI=1S/C24H46O3Si/c1-7-8-11-16-21-17-12-9-13-18-22(27-28(5,6)24(2,3)4)19-14-10-15-20-23(25)26-21/h10,14,21-22H,7-9,11-13,15-20H2,1-6H3/b14-10+/t21-,22-/m1/s1
InChIKeyAXXCVZKXIVIVLR-VKMFJKSESA-N
MW410.72 g/mol
LogP7.56
Rot. Bonds6

About (5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one

(5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one (PubChem CID 10862501) has the molecular formula C24H46O3Si and a molecular weight of 410.72 g/mol. Its IUPAC name is (5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one.

Molecular Properties

Compound Name(5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one
PubChem CID10862501
Molecular FormulaC24H46O3Si
Molecular Weight410.72 g/mol
Exact Mass410.32
IUPAC Name(5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one
SMILESCCCCC[C@@H]1CCCCC[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C/CCC(=O)O1
InChIInChI=1S/C24H46O3Si/c1-7-8-11-16-21-17-12-9-13-18-22(27-28(5,6)24(2,3)4)19-14-10-15-20-23(25)26-21/h10,14,21-22H,7-9,11-13,15-20H2,1-6H3/b14-10+/t21-,22-/m1/s1
InChIKeyAXXCVZKXIVIVLR-VKMFJKSESA-N
XLogP7.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.72
LogP ≤ 57.56
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one?
The IUPAC name of (5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one (CID 10862501) is (5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one.
What is the SMILES notation for (5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one?
The canonical SMILES for (5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one is CCCCC[C@@H]1CCCCC[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C/CCC(=O)O1.
What is the InChIKey of (5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one?
The InChIKey is AXXCVZKXIVIVLR-VKMFJKSESA-N. The full InChI is InChI=1S/C24H46O3Si/c1-7-8-11-16-21-17-12-9-13-18-22(27-28(5,6)24(2,3)4)19-14-10-15-20-23(25)26-21/h10,14,21-22H,7-9,11-13,15-20H2,1-6H3/b14-10+/t21-,22-/m1/s1.
What are the key properties of (5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one?
(5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one has a molecular weight of 410.72 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-en-2-one is sourced from PubChem (CID 10862501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).