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

C27H40O6 — CID 11190401

IUPAC2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]propyl]pyran-4-one
SMILESCC(C)(CO)CCCc1cc(=O)cc(CCCc2cc(=O)cc(CCCC(C)(C)CO)o2)o1
InChIInChI=1S/C27H40O6/c1-26(2,18-28)12-6-10-24-16-20(30)14-22(32-24)8-5-9-23-15-21(31)17-25(33-23)11-7-13-27(3,4)19-29/h14-17,28-29H,5-13,18-19H2,1-4H3
InChIKeyIGTZKJGOKMYHEA-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.45
Rot. Bonds14

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

2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]propyl]pyran-4-one (PubChem CID 11190401) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]propyl]pyran-4-one.

Molecular Properties

Compound Name2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]propyl]pyran-4-one
PubChem CID11190401
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]propyl]pyran-4-one
SMILESCC(C)(CO)CCCc1cc(=O)cc(CCCc2cc(=O)cc(CCCC(C)(C)CO)o2)o1
InChIInChI=1S/C27H40O6/c1-26(2,18-28)12-6-10-24-16-20(30)14-22(32-24)8-5-9-23-15-21(31)17-25(33-23)11-7-13-27(3,4)19-29/h14-17,28-29H,5-13,18-19H2,1-4H3
InChIKeyIGTZKJGOKMYHEA-UHFFFAOYSA-N
XLogP4.45
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]propyl]pyran-4-one?
The IUPAC name of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]propyl]pyran-4-one (CID 11190401) is 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]propyl]pyran-4-one.
What is the SMILES notation for 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]propyl]pyran-4-one?
The canonical SMILES for 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]propyl]pyran-4-one is CC(C)(CO)CCCc1cc(=O)cc(CCCc2cc(=O)cc(CCCC(C)(C)CO)o2)o1.
What is the InChIKey of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]propyl]pyran-4-one?
The InChIKey is IGTZKJGOKMYHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O6/c1-26(2,18-28)12-6-10-24-16-20(30)14-22(32-24)8-5-9-23-15-21(31)17-25(33-23)11-7-13-27(3,4)19-29/h14-17,28-29H,5-13,18-19H2,1-4H3.
What are the key properties of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]propyl]pyran-4-one?
2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]propyl]pyran-4-one has a molecular weight of 460.61 g/mol, XLogP of 4.45, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]propyl]pyran-4-one is sourced from PubChem (CID 11190401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).