5-hydroxy-2-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one

C27H40O6 — CID 141052980

IUPAC5-hydroxy-2-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one
SMILESCC(C)(CCCCCCCCCC(C)(C)Cc1cc(=O)c(O)co1)Cc1cc(=O)c(O)co1
InChIInChI=1S/C27H40O6/c1-26(2,16-20-14-22(28)24(30)18-32-20)12-10-8-6-5-7-9-11-13-27(3,4)17-21-15-23(29)25(31)19-33-21/h14-15,18-19,30-31H,5-13,16-17H2,1-4H3
InChIKeyMKYKUCSQEIFZDY-UHFFFAOYSA-N
MW460.61 g/mol
LogP6.35
Rot. Bonds14

About 5-hydroxy-2-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one

5-hydroxy-2-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one (PubChem CID 141052980) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is 5-hydroxy-2-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one
PubChem CID141052980
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name5-hydroxy-2-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one
SMILESCC(C)(CCCCCCCCCC(C)(C)Cc1cc(=O)c(O)co1)Cc1cc(=O)c(O)co1
InChIInChI=1S/C27H40O6/c1-26(2,16-20-14-22(28)24(30)18-32-20)12-10-8-6-5-7-9-11-13-27(3,4)17-21-15-23(29)25(31)19-33-21/h14-15,18-19,30-31H,5-13,16-17H2,1-4H3
InChIKeyMKYKUCSQEIFZDY-UHFFFAOYSA-N
XLogP6.35
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 56.35
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-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one (CID 141052980) is 5-hydroxy-2-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one is CC(C)(CCCCCCCCCC(C)(C)Cc1cc(=O)c(O)co1)Cc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one?
The InChIKey is MKYKUCSQEIFZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O6/c1-26(2,16-20-14-22(28)24(30)18-32-20)12-10-8-6-5-7-9-11-13-27(3,4)17-21-15-23(29)25(31)19-33-21/h14-15,18-19,30-31H,5-13,16-17H2,1-4H3.
What are the key properties of 5-hydroxy-2-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one?
5-hydroxy-2-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one has a molecular weight of 460.61 g/mol, XLogP of 6.35, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one is sourced from PubChem (CID 141052980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).