2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one

C29H44O6 — CID 11465950

IUPAC2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one
SMILESCC(C)(CO)CCCCc1cc(=O)cc(CCCc2cc(=O)cc(CCCCC(C)(C)CO)o2)o1
InChIInChI=1S/C29H44O6/c1-28(2,20-30)14-7-5-10-24-16-22(32)18-26(34-24)12-9-13-27-19-23(33)17-25(35-27)11-6-8-15-29(3,4)21-31/h16-19,30-31H,5-15,20-21H2,1-4H3
InChIKeyKKSQMMGFOBEUSV-UHFFFAOYSA-N
MW488.67 g/mol
LogP5.23
Rot. Bonds16

About 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one

2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one (PubChem CID 11465950) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one.

Molecular Properties

Compound Name2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one
PubChem CID11465950
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one
SMILESCC(C)(CO)CCCCc1cc(=O)cc(CCCc2cc(=O)cc(CCCCC(C)(C)CO)o2)o1
InChIInChI=1S/C29H44O6/c1-28(2,20-30)14-7-5-10-24-16-22(32)18-26(34-24)12-9-13-27-19-23(33)17-25(35-27)11-6-8-15-29(3,4)21-31/h16-19,30-31H,5-15,20-21H2,1-4H3
InChIKeyKKSQMMGFOBEUSV-UHFFFAOYSA-N
XLogP5.23
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 ≤ 55.23
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 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one?
The IUPAC name of 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one (CID 11465950) is 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one.
What is the SMILES notation for 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one?
The canonical SMILES for 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one is CC(C)(CO)CCCCc1cc(=O)cc(CCCc2cc(=O)cc(CCCCC(C)(C)CO)o2)o1.
What is the InChIKey of 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one?
The InChIKey is KKSQMMGFOBEUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O6/c1-28(2,20-30)14-7-5-10-24-16-22(32)18-26(34-24)12-9-13-27-19-23(33)17-25(35-27)11-6-8-15-29(3,4)21-31/h16-19,30-31H,5-15,20-21H2,1-4H3.
What are the key properties of 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one?
2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one has a molecular weight of 488.67 g/mol, XLogP of 5.23, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxopyran-2-yl]propyl]pyran-4-one is sourced from PubChem (CID 11465950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).