2,14-bis(5-hydroxy-4-oxopyran-3-yl)-2,14-dimethylpentadecane-6,10-dione

C27H36O8 — CID 23431280

IUPAC2,14-bis(5-hydroxy-4-oxopyran-3-yl)-2,14-dimethylpentadecane-6,10-dione
SMILESCC(C)(CCCC(=O)CCCC(=O)CCCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O
InChIInChI=1S/C27H36O8/c1-26(2,20-14-34-16-22(30)24(20)32)12-6-10-18(28)8-5-9-19(29)11-7-13-27(3,4)21-15-35-17-23(31)25(21)33/h14-17,30-31H,5-13H2,1-4H3
InChIKeyFMDFUJHXZDMELH-UHFFFAOYSA-N
MW488.58 g/mol
LogP4.91
Rot. Bonds14

About 2,14-bis(5-hydroxy-4-oxopyran-3-yl)-2,14-dimethylpentadecane-6,10-dione

2,14-bis(5-hydroxy-4-oxopyran-3-yl)-2,14-dimethylpentadecane-6,10-dione (PubChem CID 23431280) has the molecular formula C27H36O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2,14-bis(5-hydroxy-4-oxopyran-3-yl)-2,14-dimethylpentadecane-6,10-dione.

Molecular Properties

Compound Name2,14-bis(5-hydroxy-4-oxopyran-3-yl)-2,14-dimethylpentadecane-6,10-dione
PubChem CID23431280
Molecular FormulaC27H36O8
Molecular Weight488.58 g/mol
Exact Mass488.24
IUPAC Name2,14-bis(5-hydroxy-4-oxopyran-3-yl)-2,14-dimethylpentadecane-6,10-dione
SMILESCC(C)(CCCC(=O)CCCC(=O)CCCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O
InChIInChI=1S/C27H36O8/c1-26(2,20-14-34-16-22(30)24(20)32)12-6-10-18(28)8-5-9-19(29)11-7-13-27(3,4)21-15-35-17-23(31)25(21)33/h14-17,30-31H,5-13H2,1-4H3
InChIKeyFMDFUJHXZDMELH-UHFFFAOYSA-N
XLogP4.91
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,12-Bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione
CID 10204844
2,12-Bis(5-hydroxy-4-oxopyran-3-yl)-2,12-dimethyltridecane-5,9-dione
CID 10226485
1,12-Bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione
CID 20631067
2,14-Bis(5-hydroxy-4-oxopyran-2-yl)-2,14-dimethylpentadecane-6,10-dione
CID 20631074
3-Hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one
CID 21303472
3-Hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one
CID 21303474
3-Hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one
CID 21303475
3-Hydroxy-5-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one
CID 21303476
5-Hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one
CID 21303523
3-Hydroxy-5-[6-[3-[5-(5-hydroxy-4-oxopyran-3-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one
CID 22737176
3-Hydroxy-5-[5-[3-[5-(5-hydroxy-4-oxopyran-3-yl)-4,4-dimethylpentoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one
CID 22737199
3-Hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-4-methylpentoxy]propoxy]-2-methylpentan-2-yl]pyran-4-one
CID 22737269

Frequently Asked Questions

What is the IUPAC name of 2,14-bis(5-hydroxy-4-oxopyran-3-yl)-2,14-dimethylpentadecane-6,10-dione?
The IUPAC name of 2,14-bis(5-hydroxy-4-oxopyran-3-yl)-2,14-dimethylpentadecane-6,10-dione (CID 23431280) is 2,14-bis(5-hydroxy-4-oxopyran-3-yl)-2,14-dimethylpentadecane-6,10-dione.
What is the SMILES notation for 2,14-bis(5-hydroxy-4-oxopyran-3-yl)-2,14-dimethylpentadecane-6,10-dione?
The canonical SMILES for 2,14-bis(5-hydroxy-4-oxopyran-3-yl)-2,14-dimethylpentadecane-6,10-dione is CC(C)(CCCC(=O)CCCC(=O)CCCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O.
What is the InChIKey of 2,14-bis(5-hydroxy-4-oxopyran-3-yl)-2,14-dimethylpentadecane-6,10-dione?
The InChIKey is FMDFUJHXZDMELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O8/c1-26(2,20-14-34-16-22(30)24(20)32)12-6-10-18(28)8-5-9-19(29)11-7-13-27(3,4)21-15-35-17-23(31)25(21)33/h14-17,30-31H,5-13H2,1-4H3.
What are the key properties of 2,14-bis(5-hydroxy-4-oxopyran-3-yl)-2,14-dimethylpentadecane-6,10-dione?
2,14-bis(5-hydroxy-4-oxopyran-3-yl)-2,14-dimethylpentadecane-6,10-dione has a molecular weight of 488.58 g/mol, XLogP of 4.91, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,14-bis(5-hydroxy-4-oxopyran-3-yl)-2,14-dimethylpentadecane-6,10-dione is sourced from PubChem (CID 23431280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).