trans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione

C25H32O8 — CID 163011337

IUPACtrans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione
SMILESCCCC(=O)[C@@H]1C(=O)[C@@H](C[C@H]2C(=O)[C@H](C(=O)CCC)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O
InChIInChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h12-13,16-17H,7-11H2,1-6H3/t12-,13+,16-,17+
InChIKeyZHPLIOLOHFYBKM-AZQPONJRSA-N
MW460.52 g/mol
LogP2.07
Rot. Bonds8

About trans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione

trans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione (PubChem CID 163011337) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is trans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Nametrans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione
PubChem CID163011337
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Nametrans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione
SMILESCCCC(=O)[C@@H]1C(=O)[C@@H](C[C@H]2C(=O)[C@H](C(=O)CCC)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O
InChIInChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h12-13,16-17H,7-11H2,1-6H3/t12-,13+,16-,17+
InChIKeyZHPLIOLOHFYBKM-AZQPONJRSA-N
XLogP2.07
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze trans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione?
The IUPAC name of trans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione (CID 163011337) is trans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione.
What is the SMILES notation for trans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione?
The canonical SMILES for trans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione is CCCC(=O)[C@@H]1C(=O)[C@@H](C[C@H]2C(=O)[C@H](C(=O)CCC)C(=O)C(C)(C)C2=O)C(=O)C(C)(C)C1=O.
What is the InChIKey of trans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione?
The InChIKey is ZHPLIOLOHFYBKM-AZQPONJRSA-N. The full InChI is InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h12-13,16-17H,7-11H2,1-6H3/t12-,13+,16-,17+.
What are the key properties of trans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione?
trans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione has a molecular weight of 460.52 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4S,6S)-4-butanoyl-6-[[(1R,5R)-5-butanoyl-3,3-dimethyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 163011337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).