2,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione

C25H32O8 — CID 10204844

IUPAC2,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione
SMILESCC(C)(CCC(=O)CCCC(=O)CCC(C)(C)c1cc(=O)c(O)co1)c1cc(=O)c(O)co1
InChIInChI=1S/C25H32O8/c1-24(2,22-12-18(28)20(30)14-32-22)10-8-16(26)6-5-7-17(27)9-11-25(3,4)23-13-19(29)21(31)15-33-23/h12-15,30-31H,5-11H2,1-4H3
InChIKeySISBUOWTHKHWEJ-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.13
Rot. Bonds12

About 2,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione

2,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione (PubChem CID 10204844) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is 2,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione.

Molecular Properties

Compound Name2,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione
PubChem CID10204844
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name2,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione
SMILESCC(C)(CCC(=O)CCCC(=O)CCC(C)(C)c1cc(=O)c(O)co1)c1cc(=O)c(O)co1
InChIInChI=1S/C25H32O8/c1-24(2,22-12-18(28)20(30)14-32-22)10-8-16(26)6-5-7-17(27)9-11-25(3,4)23-13-19(29)21(31)15-33-23/h12-15,30-31H,5-11H2,1-4H3
InChIKeySISBUOWTHKHWEJ-UHFFFAOYSA-N
XLogP4.13
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione?
The IUPAC name of 2,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione (CID 10204844) is 2,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione.
What is the SMILES notation for 2,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione?
The canonical SMILES for 2,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione is CC(C)(CCC(=O)CCCC(=O)CCC(C)(C)c1cc(=O)c(O)co1)c1cc(=O)c(O)co1.
What is the InChIKey of 2,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione?
The InChIKey is SISBUOWTHKHWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O8/c1-24(2,22-12-18(28)20(30)14-32-22)10-8-16(26)6-5-7-17(27)9-11-25(3,4)23-13-19(29)21(31)15-33-23/h12-15,30-31H,5-11H2,1-4H3.
What are the key properties of 2,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione?
2,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione has a molecular weight of 460.52 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(5-hydroxy-4-oxopyran-2-yl)-2,12-dimethyltridecane-5,9-dione is sourced from PubChem (CID 10204844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).