5-hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one

C28H42O6 — CID 141052990

IUPAC5-hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one
SMILESCC(C)(CCCCCCCCC(C)(C)CCc1cc(=O)c(O)co1)CCc1cc(=O)c(O)co1
InChIInChI=1S/C28H42O6/c1-27(2,15-11-21-17-23(29)25(31)19-33-21)13-9-7-5-6-8-10-14-28(3,4)16-12-22-18-24(30)26(32)20-34-22/h17-20,31-32H,5-16H2,1-4H3
InChIKeyUATSEPQMHKKAIN-UHFFFAOYSA-N
MW474.64 g/mol
LogP6.74
Rot. Bonds15

About 5-hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one

5-hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one (PubChem CID 141052990) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is 5-hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one
PubChem CID141052990
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name5-hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one
SMILESCC(C)(CCCCCCCCC(C)(C)CCc1cc(=O)c(O)co1)CCc1cc(=O)c(O)co1
InChIInChI=1S/C28H42O6/c1-27(2,15-11-21-17-23(29)25(31)19-33-21)13-9-7-5-6-8-10-14-28(3,4)16-12-22-18-24(30)26(32)20-34-22/h17-20,31-32H,5-16H2,1-4H3
InChIKeyUATSEPQMHKKAIN-UHFFFAOYSA-N
XLogP6.74
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one (CID 141052990) is 5-hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one is CC(C)(CCCCCCCCC(C)(C)CCc1cc(=O)c(O)co1)CCc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one?
The InChIKey is UATSEPQMHKKAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O6/c1-27(2,15-11-21-17-23(29)25(31)19-33-21)13-9-7-5-6-8-10-14-28(3,4)16-12-22-18-24(30)26(32)20-34-22/h17-20,31-32H,5-16H2,1-4H3.
What are the key properties of 5-hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one?
5-hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one has a molecular weight of 474.64 g/mol, XLogP of 6.74, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one is sourced from PubChem (CID 141052990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).