(4R,5R)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2S)-2-methylbutanoyl]cyclopent-2-en-1-one

C15H22O5 — CID 102007411

IUPAC(4R,5R)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2S)-2-methylbutanoyl]cyclopent-2-en-1-one
SMILESCC[C@H](C)C(=O)[C@@H]1C(OC)=C(C)C(=O)[C@]1(OC)C(C)=O
InChIInChI=1S/C15H22O5/c1-7-8(2)12(17)11-13(19-5)9(3)14(18)15(11,20-6)10(4)16/h8,11H,7H2,1-6H3/t8-,11+,15-/m0/s1
InChIKeyMZTWYWVCDNKYDG-AVZKPZGTSA-N
MW282.34 g/mol
LogP1.70
Rot. Bonds6

About (4R,5R)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2S)-2-methylbutanoyl]cyclopent-2-en-1-one

(4R,5R)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2S)-2-methylbutanoyl]cyclopent-2-en-1-one (PubChem CID 102007411) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (4R,5R)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2S)-2-methylbutanoyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2S)-2-methylbutanoyl]cyclopent-2-en-1-one
PubChem CID102007411
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(4R,5R)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2S)-2-methylbutanoyl]cyclopent-2-en-1-one
SMILESCC[C@H](C)C(=O)[C@@H]1C(OC)=C(C)C(=O)[C@]1(OC)C(C)=O
InChIInChI=1S/C15H22O5/c1-7-8(2)12(17)11-13(19-5)9(3)14(18)15(11,20-6)10(4)16/h8,11H,7H2,1-6H3/t8-,11+,15-/m0/s1
InChIKeyMZTWYWVCDNKYDG-AVZKPZGTSA-N
XLogP1.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2S)-2-methylbutanoyl]cyclopent-2-en-1-one?
The IUPAC name of (4R,5R)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2S)-2-methylbutanoyl]cyclopent-2-en-1-one (CID 102007411) is (4R,5R)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2S)-2-methylbutanoyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4R,5R)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2S)-2-methylbutanoyl]cyclopent-2-en-1-one?
The canonical SMILES for (4R,5R)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2S)-2-methylbutanoyl]cyclopent-2-en-1-one is CC[C@H](C)C(=O)[C@@H]1C(OC)=C(C)C(=O)[C@]1(OC)C(C)=O.
What is the InChIKey of (4R,5R)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2S)-2-methylbutanoyl]cyclopent-2-en-1-one?
The InChIKey is MZTWYWVCDNKYDG-AVZKPZGTSA-N. The full InChI is InChI=1S/C15H22O5/c1-7-8(2)12(17)11-13(19-5)9(3)14(18)15(11,20-6)10(4)16/h8,11H,7H2,1-6H3/t8-,11+,15-/m0/s1.
What are the key properties of (4R,5R)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2S)-2-methylbutanoyl]cyclopent-2-en-1-one?
(4R,5R)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2S)-2-methylbutanoyl]cyclopent-2-en-1-one has a molecular weight of 282.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2S)-2-methylbutanoyl]cyclopent-2-en-1-one is sourced from PubChem (CID 102007411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).