1-(5-hydroxy-4-oxopyran-2-yl)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione

C29H40O8 — CID 23431293

IUPAC1-(5-hydroxy-4-oxopyran-2-yl)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione
SMILESCC(C)(CCCC(=O)CCCC(=O)CCCC(C)(C)Cc1cocc(O)c1=O)Cc1cc(=O)c(O)co1
InChIInChI=1S/C29H40O8/c1-28(2,15-20-17-36-18-26(34)27(20)35)12-6-10-21(30)8-5-9-22(31)11-7-13-29(3,4)16-23-14-24(32)25(33)19-37-23/h14,17-19,33-34H,5-13,15-16H2,1-4H3
InChIKeyDRJKBLISVDXOIH-UHFFFAOYSA-N
MW516.63 g/mol
LogP5.49
Rot. Bonds16

About 1-(5-hydroxy-4-oxopyran-2-yl)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione

1-(5-hydroxy-4-oxopyran-2-yl)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione (PubChem CID 23431293) has the molecular formula C29H40O8 and a molecular weight of 516.63 g/mol. Its IUPAC name is 1-(5-hydroxy-4-oxopyran-2-yl)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione.

Molecular Properties

Compound Name1-(5-hydroxy-4-oxopyran-2-yl)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione
PubChem CID23431293
Molecular FormulaC29H40O8
Molecular Weight516.63 g/mol
Exact Mass516.27
IUPAC Name1-(5-hydroxy-4-oxopyran-2-yl)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione
SMILESCC(C)(CCCC(=O)CCCC(=O)CCCC(C)(C)Cc1cocc(O)c1=O)Cc1cc(=O)c(O)co1
InChIInChI=1S/C29H40O8/c1-28(2,15-20-17-36-18-26(34)27(20)35)12-6-10-21(30)8-5-9-22(31)11-7-13-29(3,4)16-23-14-24(32)25(33)19-37-23/h14,17-19,33-34H,5-13,15-16H2,1-4H3
InChIKeyDRJKBLISVDXOIH-UHFFFAOYSA-N
XLogP5.49
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(5-hydroxy-4-oxopyran-2-yl)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione with MolForge

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Related Compounds

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3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
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3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 10043960
2-hydroxy-5-methoxy-3-[[(1R,2S)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 11969939
3-[(1R,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
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3-Farnesyl-2-hydroxy-5-methoxyquinone
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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
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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4-oxopyran-2-yl)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione?
The IUPAC name of 1-(5-hydroxy-4-oxopyran-2-yl)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione (CID 23431293) is 1-(5-hydroxy-4-oxopyran-2-yl)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione.
What is the SMILES notation for 1-(5-hydroxy-4-oxopyran-2-yl)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione?
The canonical SMILES for 1-(5-hydroxy-4-oxopyran-2-yl)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione is CC(C)(CCCC(=O)CCCC(=O)CCCC(C)(C)Cc1cocc(O)c1=O)Cc1cc(=O)c(O)co1.
What is the InChIKey of 1-(5-hydroxy-4-oxopyran-2-yl)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione?
The InChIKey is DRJKBLISVDXOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O8/c1-28(2,15-20-17-36-18-26(34)27(20)35)12-6-10-21(30)8-5-9-22(31)11-7-13-29(3,4)16-23-14-24(32)25(33)19-37-23/h14,17-19,33-34H,5-13,15-16H2,1-4H3.
What are the key properties of 1-(5-hydroxy-4-oxopyran-2-yl)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione?
1-(5-hydroxy-4-oxopyran-2-yl)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione has a molecular weight of 516.63 g/mol, XLogP of 5.49, 16 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)-15-(5-hydroxy-4-oxopyran-3-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione is sourced from PubChem (CID 23431293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).