3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one

C21H38O5 — CID 91447054

IUPAC3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one
SMILESCC(C)CCC(O)C1(O)C(CCC(C)C)C(=O)C(C(=O)CC(C)C)C1O
InChIInChI=1S/C21H38O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h12-15,17-18,20,23,25-26H,7-11H2,1-6H3
InChIKeyGOBCJKJUMATDFL-UHFFFAOYSA-N
MW370.53 g/mol
LogP2.74
Rot. Bonds10

About 3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one

3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one (PubChem CID 91447054) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is 3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one.

Molecular Properties

Compound Name3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one
PubChem CID91447054
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one
SMILESCC(C)CCC(O)C1(O)C(CCC(C)C)C(=O)C(C(=O)CC(C)C)C1O
InChIInChI=1S/C21H38O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h12-15,17-18,20,23,25-26H,7-11H2,1-6H3
InChIKeyGOBCJKJUMATDFL-UHFFFAOYSA-N
XLogP2.74
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,5S)-2,3,5-trihydroxy-5-methyl-2-(2-oxoethyl)cyclopentane-1-carbaldehyde
CID 53484143
Nephthetetraol
CID 163109435
2,3,5-Trihydroxy-5-methyl-2-(2-oxoethyl)cyclopentane-1-carbaldehyde
CID 60205861
4-Hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(2-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione
CID 49801561
1-[2-(1,2-Dihydroxyethyl)-4-(1,2-dihydroxypropyl)cyclopentyl]propan-1-one
CID 59078256
3-(2-Decanoyl-3,5-dihydroxycyclopentyl)propanoic acid
CID 66728553
(2R,3S,4R)-3-(1,4-dihydroxy-5-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one
CID 70377551
(2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one
CID 70377557
trans-(2S,3S)-3-[(1S)-1-aminooxy-4-methylpentyl]-3,4-dihydroxy-2-(3-methylbutyl)-5-(2-methylpropanoyl)cyclopentan-1-one
CID 89743237
(2S,3S,4R)-3,4-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one
CID 89743297
(2S,3R,4R)-3,4-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one
CID 89743302
(3R)-3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-2-(3-methylbutyl)-5-(2-methylpropanoyl)cyclopentan-1-one
CID 89743315

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one?
The IUPAC name of 3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one (CID 91447054) is 3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one.
What is the SMILES notation for 3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one?
The canonical SMILES for 3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one is CC(C)CCC(O)C1(O)C(CCC(C)C)C(=O)C(C(=O)CC(C)C)C1O.
What is the InChIKey of 3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one?
The InChIKey is GOBCJKJUMATDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h12-15,17-18,20,23,25-26H,7-11H2,1-6H3.
What are the key properties of 3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one?
3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one has a molecular weight of 370.53 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-3-(1-hydroxy-4-methylpentyl)-5-(3-methylbutanoyl)-2-(3-methylbutyl)cyclopentan-1-one is sourced from PubChem (CID 91447054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).