1-(5-hydroxy-4-oxopyran-2-yl)-12-(5-hydroxy-4-oxopyran-3-yl)-2,2,11,11-tetramethyldodecane-5,8-dione

C26H34O8 — CID 23431310

IUPAC1-(5-hydroxy-4-oxopyran-2-yl)-12-(5-hydroxy-4-oxopyran-3-yl)-2,2,11,11-tetramethyldodecane-5,8-dione
SMILESCC(C)(CCC(=O)CCC(=O)CCC(C)(C)Cc1cocc(O)c1=O)Cc1cc(=O)c(O)co1
InChIInChI=1S/C26H34O8/c1-25(2,12-17-14-33-15-23(31)24(17)32)9-7-18(27)5-6-19(28)8-10-26(3,4)13-20-11-21(29)22(30)16-34-20/h11,14-16,30-31H,5-10,12-13H2,1-4H3
InChIKeyXTDHVVKGYHRDQQ-UHFFFAOYSA-N
MW474.55 g/mol
LogP4.32
Rot. Bonds13

About 1-(5-hydroxy-4-oxopyran-2-yl)-12-(5-hydroxy-4-oxopyran-3-yl)-2,2,11,11-tetramethyldodecane-5,8-dione

1-(5-hydroxy-4-oxopyran-2-yl)-12-(5-hydroxy-4-oxopyran-3-yl)-2,2,11,11-tetramethyldodecane-5,8-dione (PubChem CID 23431310) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is 1-(5-hydroxy-4-oxopyran-2-yl)-12-(5-hydroxy-4-oxopyran-3-yl)-2,2,11,11-tetramethyldodecane-5,8-dione.

Molecular Properties

Compound Name1-(5-hydroxy-4-oxopyran-2-yl)-12-(5-hydroxy-4-oxopyran-3-yl)-2,2,11,11-tetramethyldodecane-5,8-dione
PubChem CID23431310
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name1-(5-hydroxy-4-oxopyran-2-yl)-12-(5-hydroxy-4-oxopyran-3-yl)-2,2,11,11-tetramethyldodecane-5,8-dione
SMILESCC(C)(CCC(=O)CCC(=O)CCC(C)(C)Cc1cocc(O)c1=O)Cc1cc(=O)c(O)co1
InChIInChI=1S/C26H34O8/c1-25(2,12-17-14-33-15-23(31)24(17)32)9-7-18(27)5-6-19(28)8-10-26(3,4)13-20-11-21(29)22(30)16-34-20/h11,14-16,30-31H,5-10,12-13H2,1-4H3
InChIKeyXTDHVVKGYHRDQQ-UHFFFAOYSA-N
XLogP4.32
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4-oxopyran-2-yl)-12-(5-hydroxy-4-oxopyran-3-yl)-2,2,11,11-tetramethyldodecane-5,8-dione?
The IUPAC name of 1-(5-hydroxy-4-oxopyran-2-yl)-12-(5-hydroxy-4-oxopyran-3-yl)-2,2,11,11-tetramethyldodecane-5,8-dione (CID 23431310) is 1-(5-hydroxy-4-oxopyran-2-yl)-12-(5-hydroxy-4-oxopyran-3-yl)-2,2,11,11-tetramethyldodecane-5,8-dione.
What is the SMILES notation for 1-(5-hydroxy-4-oxopyran-2-yl)-12-(5-hydroxy-4-oxopyran-3-yl)-2,2,11,11-tetramethyldodecane-5,8-dione?
The canonical SMILES for 1-(5-hydroxy-4-oxopyran-2-yl)-12-(5-hydroxy-4-oxopyran-3-yl)-2,2,11,11-tetramethyldodecane-5,8-dione is CC(C)(CCC(=O)CCC(=O)CCC(C)(C)Cc1cocc(O)c1=O)Cc1cc(=O)c(O)co1.
What is the InChIKey of 1-(5-hydroxy-4-oxopyran-2-yl)-12-(5-hydroxy-4-oxopyran-3-yl)-2,2,11,11-tetramethyldodecane-5,8-dione?
The InChIKey is XTDHVVKGYHRDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O8/c1-25(2,12-17-14-33-15-23(31)24(17)32)9-7-18(27)5-6-19(28)8-10-26(3,4)13-20-11-21(29)22(30)16-34-20/h11,14-16,30-31H,5-10,12-13H2,1-4H3.
What are the key properties of 1-(5-hydroxy-4-oxopyran-2-yl)-12-(5-hydroxy-4-oxopyran-3-yl)-2,2,11,11-tetramethyldodecane-5,8-dione?
1-(5-hydroxy-4-oxopyran-2-yl)-12-(5-hydroxy-4-oxopyran-3-yl)-2,2,11,11-tetramethyldodecane-5,8-dione has a molecular weight of 474.55 g/mol, XLogP of 4.32, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4-oxopyran-2-yl)-12-(5-hydroxy-4-oxopyran-3-yl)-2,2,11,11-tetramethyldodecane-5,8-dione is sourced from PubChem (CID 23431310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).