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

C24H30O8 — CID 163045638

IUPACcis-(4S,6R)-4-butanoyl-6-[[(1R,3R,5R)-3-butanoyl-5-methyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione
SMILESCCCC(=O)[C@@H]1C(=O)[C@H](C)C(=O)[C@@H](C[C@@H]2C(=O)[C@H](C(=O)CCC)C(=O)C(C)(C)C2=O)C1=O
InChIInChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h11-13,16-17H,6-10H2,1-5H3/t11-,12-,13-,16-,17+/m1/s1
InChIKeyZJHRUSPPIPIFIA-USXSHJJOSA-N
MW446.50 g/mol
LogP1.68
Rot. Bonds8

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

cis-(4S,6R)-4-butanoyl-6-[[(1R,3R,5R)-3-butanoyl-5-methyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione (PubChem CID 163045638) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is cis-(4S,6R)-4-butanoyl-6-[[(1R,3R,5R)-3-butanoyl-5-methyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Namecis-(4S,6R)-4-butanoyl-6-[[(1R,3R,5R)-3-butanoyl-5-methyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione
PubChem CID163045638
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Namecis-(4S,6R)-4-butanoyl-6-[[(1R,3R,5R)-3-butanoyl-5-methyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione
SMILESCCCC(=O)[C@@H]1C(=O)[C@H](C)C(=O)[C@@H](C[C@@H]2C(=O)[C@H](C(=O)CCC)C(=O)C(C)(C)C2=O)C1=O
InChIInChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h11-13,16-17H,6-10H2,1-5H3/t11-,12-,13-,16-,17+/m1/s1
InChIKeyZJHRUSPPIPIFIA-USXSHJJOSA-N
XLogP1.68
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

2-butanoylcyclopentane-1,3-dione
CID 18504539
trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione
CID 98392613
3-butanoyl-5,5,6,6-tetramethyloxane-2,4-dione
CID 57281489
4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxyphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione
CID 91936207
2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione
CID 54098437
(2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione
CID 98389785
3-butanoyl-1-methylazetidine-2,4-dione
CID 159141567
2-butanoyl-5-cyclododecylcyclohexane-1,3-dione
CID 71320662
7-butanoyl-2,2-dimethylcycloheptan-1-one
CID 165474349
trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione
CID 90881072
trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 6543144
1-(3,3-dimethylcyclopentyl)butan-1-one
CID 83047975

Frequently Asked Questions

What is the IUPAC name of cis-(4S,6R)-4-butanoyl-6-[[(1R,3R,5R)-3-butanoyl-5-methyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione?
The IUPAC name of cis-(4S,6R)-4-butanoyl-6-[[(1R,3R,5R)-3-butanoyl-5-methyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione (CID 163045638) is cis-(4S,6R)-4-butanoyl-6-[[(1R,3R,5R)-3-butanoyl-5-methyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione.
What is the SMILES notation for cis-(4S,6R)-4-butanoyl-6-[[(1R,3R,5R)-3-butanoyl-5-methyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione?
The canonical SMILES for cis-(4S,6R)-4-butanoyl-6-[[(1R,3R,5R)-3-butanoyl-5-methyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione is CCCC(=O)[C@@H]1C(=O)[C@H](C)C(=O)[C@@H](C[C@@H]2C(=O)[C@H](C(=O)CCC)C(=O)C(C)(C)C2=O)C1=O.
What is the InChIKey of cis-(4S,6R)-4-butanoyl-6-[[(1R,3R,5R)-3-butanoyl-5-methyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione?
The InChIKey is ZJHRUSPPIPIFIA-USXSHJJOSA-N. The full InChI is InChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h11-13,16-17H,6-10H2,1-5H3/t11-,12-,13-,16-,17+/m1/s1.
What are the key properties of cis-(4S,6R)-4-butanoyl-6-[[(1R,3R,5R)-3-butanoyl-5-methyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione?
cis-(4S,6R)-4-butanoyl-6-[[(1R,3R,5R)-3-butanoyl-5-methyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione has a molecular weight of 446.50 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4S,6R)-4-butanoyl-6-[[(1R,3R,5R)-3-butanoyl-5-methyl-2,4,6-trioxocyclohexyl]methyl]-2,2-dimethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 163045638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).