5-hydroxy-2-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one

C29H44O6 — CID 141052981

IUPAC5-hydroxy-2-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one
SMILESCC(C)(CCCCCCCCCCCC(C)(C)Cc1cc(=O)c(O)co1)Cc1cc(=O)c(O)co1
InChIInChI=1S/C29H44O6/c1-28(2,18-22-16-24(30)26(32)20-34-22)14-12-10-8-6-5-7-9-11-13-15-29(3,4)19-23-17-25(31)27(33)21-35-23/h16-17,20-21,32-33H,5-15,18-19H2,1-4H3
InChIKeyMFRMLMSDKTXTKQ-UHFFFAOYSA-N
MW488.67 g/mol
LogP7.13
Rot. Bonds16

About 5-hydroxy-2-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one

5-hydroxy-2-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one (PubChem CID 141052981) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is 5-hydroxy-2-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one
PubChem CID141052981
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name5-hydroxy-2-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one
SMILESCC(C)(CCCCCCCCCCCC(C)(C)Cc1cc(=O)c(O)co1)Cc1cc(=O)c(O)co1
InChIInChI=1S/C29H44O6/c1-28(2,18-22-16-24(30)26(32)20-34-22)14-12-10-8-6-5-7-9-11-13-15-29(3,4)19-23-17-25(31)27(33)21-35-23/h16-17,20-21,32-33H,5-15,18-19H2,1-4H3
InChIKeyMFRMLMSDKTXTKQ-UHFFFAOYSA-N
XLogP7.13
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 57.13
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-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one (CID 141052981) is 5-hydroxy-2-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one is CC(C)(CCCCCCCCCCCC(C)(C)Cc1cc(=O)c(O)co1)Cc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one?
The InChIKey is MFRMLMSDKTXTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O6/c1-28(2,18-22-16-24(30)26(32)20-34-22)14-12-10-8-6-5-7-9-11-13-15-29(3,4)19-23-17-25(31)27(33)21-35-23/h16-17,20-21,32-33H,5-15,18-19H2,1-4H3.
What are the key properties of 5-hydroxy-2-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one?
5-hydroxy-2-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one has a molecular weight of 488.67 g/mol, XLogP of 7.13, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one is sourced from PubChem (CID 141052981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).