[(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate

C27H44O6 — CID 137483442

IUPAC[(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate
SMILESCC(C)CCC(=O)C[C@@]1(OC(=O)CC(C)(C)C)C(O)=C(C(=O)C(C)C)C(=O)[C@@H]1CCC(C)C
InChIInChI=1S/C27H44O6/c1-16(2)10-12-19(28)14-27(33-21(29)15-26(7,8)9)20(13-11-17(3)4)24(31)22(25(27)32)23(30)18(5)6/h16-18,20,32H,10-15H2,1-9H3/t20-,27-/m0/s1
InChIKeyQIWIUOWJSCCMAJ-DCFHFQCYSA-N
MW464.64 g/mol
LogP5.77
Rot. Bonds12

About [(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate

[(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate (PubChem CID 137483442) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is [(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate
PubChem CID137483442
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name[(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate
SMILESCC(C)CCC(=O)C[C@@]1(OC(=O)CC(C)(C)C)C(O)=C(C(=O)C(C)C)C(=O)[C@@H]1CCC(C)C
InChIInChI=1S/C27H44O6/c1-16(2)10-12-19(28)14-27(33-21(29)15-26(7,8)9)20(13-11-17(3)4)24(31)22(25(27)32)23(30)18(5)6/h16-18,20,32H,10-15H2,1-9H3/t20-,27-/m0/s1
InChIKeyQIWIUOWJSCCMAJ-DCFHFQCYSA-N
XLogP5.77
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate with MolForge

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Related Compounds

(4S)-3,4-dihydroxy-4-(1-hydroxy-4-methylpentyl)-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 66810037
3,4-dihydroxy-4-(1-hydroxy-4-methylpentyl)-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 11696086
[(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate
CID 118036050
1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one
CID 89241333
lithium (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one
CID 56967772
1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one
CID 143818599
3-methylbutanoyl 3,3-dimethylbutanoate
CID 88822911
(4R)-3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 11348617
(4-methyl-2,5-dioxoimidazolidin-4-yl) 3,3-dimethylbutanoate
CID 91525493
tert-butyl 4-methylpentanoate
CID 14724205
1,1,1-trifluoro-6-methylheptan-3-one
CID 62620055
(4S,5S)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-2-(3-methylbutanoyl)-5-(3-methylpentyl)cyclopent-2-en-1-one
CID 25100993

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate?
The IUPAC name of [(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate (CID 137483442) is [(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate is CC(C)CCC(=O)C[C@@]1(OC(=O)CC(C)(C)C)C(O)=C(C(=O)C(C)C)C(=O)[C@@H]1CCC(C)C.
What is the InChIKey of [(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate?
The InChIKey is QIWIUOWJSCCMAJ-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H44O6/c1-16(2)10-12-19(28)14-27(33-21(29)15-26(7,8)9)20(13-11-17(3)4)24(31)22(25(27)32)23(30)18(5)6/h16-18,20,32H,10-15H2,1-9H3/t20-,27-/m0/s1.
What are the key properties of [(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate?
[(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate has a molecular weight of 464.64 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 137483442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).