cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione

C22H36O5 — CID 90861370

IUPACcis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione
SMILESCCC(C)CCC(=O)[C@]1(O)C(=O)C(C(=O)CC(C)C)C(=O)[C@H]1CCC(C)C
InChIInChI=1S/C22H36O5/c1-7-15(6)9-11-18(24)22(27)16(10-8-13(2)3)20(25)19(21(22)26)17(23)12-14(4)5/h13-16,19,27H,7-12H2,1-6H3/t15?,16-,19?,22+/m1/s1
InChIKeyCLTTYKSTHHAOIX-IYJMRZARSA-N
MW380.53 g/mol
LogP3.55
Rot. Bonds11

About cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione

cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione (PubChem CID 90861370) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Namecis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione
PubChem CID90861370
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Namecis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione
SMILESCCC(C)CCC(=O)[C@]1(O)C(=O)C(C(=O)CC(C)C)C(=O)[C@H]1CCC(C)C
InChIInChI=1S/C22H36O5/c1-7-15(6)9-11-18(24)22(27)16(10-8-13(2)3)20(25)19(21(22)26)17(23)12-14(4)5/h13-16,19,27H,7-12H2,1-6H3/t15?,16-,19?,22+/m1/s1
InChIKeyCLTTYKSTHHAOIX-IYJMRZARSA-N
XLogP3.55
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione
CID 90881072
trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione
CID 91083184
lithium (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one
CID 56967772
cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione
CID 91024215
2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione
CID 54098437
trans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione
CID 91076387
(4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione
CID 90729902
(4S,5S)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-2-(3-methylbutanoyl)-5-(3-methylpentyl)cyclopent-2-en-1-one
CID 25100993
trans-(4S,5R)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 91243429
[(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate
CID 118036050
4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione
CID 137402187
5-(3-methylbutanoyl)-3-(3-methylbut-2-enyl)-3-(3-methylbutyl)cyclopentane-1,2,4-trione
CID 534963

Frequently Asked Questions

What is the IUPAC name of cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione?
The IUPAC name of cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione (CID 90861370) is cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione.
What is the SMILES notation for cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione?
The canonical SMILES for cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione is CCC(C)CCC(=O)[C@]1(O)C(=O)C(C(=O)CC(C)C)C(=O)[C@H]1CCC(C)C.
What is the InChIKey of cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione?
The InChIKey is CLTTYKSTHHAOIX-IYJMRZARSA-N. The full InChI is InChI=1S/C22H36O5/c1-7-15(6)9-11-18(24)22(27)16(10-8-13(2)3)20(25)19(21(22)26)17(23)12-14(4)5/h13-16,19,27H,7-12H2,1-6H3/t15?,16-,19?,22+/m1/s1.
What are the key properties of cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione?
cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione has a molecular weight of 380.53 g/mol, XLogP of 3.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione is sourced from PubChem (CID 90861370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).