3-[7-oxo-12-(2-oxooxolan-3-yl)-2,12-diphenyltridecan-2-yl]oxolan-2-one

C33H42O5 — CID 20631106

IUPAC3-[7-oxo-12-(2-oxooxolan-3-yl)-2,12-diphenyltridecan-2-yl]oxolan-2-one
SMILESCC(CCCCC(=O)CCCCC(C)(c1ccccc1)C1CCOC1=O)(c1ccccc1)C1CCOC1=O
InChIInChI=1S/C33H42O5/c1-32(25-13-5-3-6-14-25,28-19-23-37-30(28)35)21-11-9-17-27(34)18-10-12-22-33(2,26-15-7-4-8-16-26)29-20-24-38-31(29)36/h3-8,13-16,28-29H,9-12,17-24H2,1-2H3
InChIKeyXQILXRAGUOBWGN-UHFFFAOYSA-N
MW518.69 g/mol
LogP6.72
Rot. Bonds14

About 3-[7-oxo-12-(2-oxooxolan-3-yl)-2,12-diphenyltridecan-2-yl]oxolan-2-one

3-[7-oxo-12-(2-oxooxolan-3-yl)-2,12-diphenyltridecan-2-yl]oxolan-2-one (PubChem CID 20631106) has the molecular formula C33H42O5 and a molecular weight of 518.69 g/mol. Its IUPAC name is 3-[7-oxo-12-(2-oxooxolan-3-yl)-2,12-diphenyltridecan-2-yl]oxolan-2-one.

Molecular Properties

Compound Name3-[7-oxo-12-(2-oxooxolan-3-yl)-2,12-diphenyltridecan-2-yl]oxolan-2-one
PubChem CID20631106
Molecular FormulaC33H42O5
Molecular Weight518.69 g/mol
Exact Mass518.30
IUPAC Name3-[7-oxo-12-(2-oxooxolan-3-yl)-2,12-diphenyltridecan-2-yl]oxolan-2-one
SMILESCC(CCCCC(=O)CCCCC(C)(c1ccccc1)C1CCOC1=O)(c1ccccc1)C1CCOC1=O
InChIInChI=1S/C33H42O5/c1-32(25-13-5-3-6-14-25,28-19-23-37-30(28)35)21-11-9-17-27(34)18-10-12-22-33(2,26-15-7-4-8-16-26)29-20-24-38-31(29)36/h3-8,13-16,28-29H,9-12,17-24H2,1-2H3
InChIKeyXQILXRAGUOBWGN-UHFFFAOYSA-N
XLogP6.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-oxo-12-(2-oxooxolan-3-yl)-2,12-diphenyltridecan-2-yl]oxolan-2-one?
The IUPAC name of 3-[7-oxo-12-(2-oxooxolan-3-yl)-2,12-diphenyltridecan-2-yl]oxolan-2-one (CID 20631106) is 3-[7-oxo-12-(2-oxooxolan-3-yl)-2,12-diphenyltridecan-2-yl]oxolan-2-one.
What is the SMILES notation for 3-[7-oxo-12-(2-oxooxolan-3-yl)-2,12-diphenyltridecan-2-yl]oxolan-2-one?
The canonical SMILES for 3-[7-oxo-12-(2-oxooxolan-3-yl)-2,12-diphenyltridecan-2-yl]oxolan-2-one is CC(CCCCC(=O)CCCCC(C)(c1ccccc1)C1CCOC1=O)(c1ccccc1)C1CCOC1=O.
What is the InChIKey of 3-[7-oxo-12-(2-oxooxolan-3-yl)-2,12-diphenyltridecan-2-yl]oxolan-2-one?
The InChIKey is XQILXRAGUOBWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O5/c1-32(25-13-5-3-6-14-25,28-19-23-37-30(28)35)21-11-9-17-27(34)18-10-12-22-33(2,26-15-7-4-8-16-26)29-20-24-38-31(29)36/h3-8,13-16,28-29H,9-12,17-24H2,1-2H3.
What are the key properties of 3-[7-oxo-12-(2-oxooxolan-3-yl)-2,12-diphenyltridecan-2-yl]oxolan-2-one?
3-[7-oxo-12-(2-oxooxolan-3-yl)-2,12-diphenyltridecan-2-yl]oxolan-2-one has a molecular weight of 518.69 g/mol, XLogP of 6.72, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-oxo-12-(2-oxooxolan-3-yl)-2,12-diphenyltridecan-2-yl]oxolan-2-one is sourced from PubChem (CID 20631106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).