cis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C21H28O5 — CID 125121329

IUPACcis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESC/C=C/CC1=C(C)[C@H]([C@@]2(C(=O)O)[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O
InChIInChI=1S/C21H28O5/c1-7-8-9-14-13(3)15(11-16(14)22)21(19(24)25)17(20(21,4)5)10-12(2)18(23)26-6/h7-8,10,15,17H,9,11H2,1-6H3,(H,24,25)/b8-7+,12-10+/t15-,17+,21+/m1/s1
InChIKeyDBTFPZSQXAWDQM-QLDURUJFSA-N
MW360.45 g/mol
LogP3.70
Rot. Bonds6

About cis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 125121329) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is cis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID125121329
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namecis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESC/C=C/CC1=C(C)[C@H]([C@@]2(C(=O)O)[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O
InChIInChI=1S/C21H28O5/c1-7-8-9-14-13(3)15(11-16(14)22)21(19(24)25)17(20(21,4)5)10-12(2)18(23)26-6/h7-8,10,15,17H,9,11H2,1-6H3,(H,24,25)/b8-7+,12-10+/t15-,17+,21+/m1/s1
InChIKeyDBTFPZSQXAWDQM-QLDURUJFSA-N
XLogP3.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 125121329) is cis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is C/C=C/CC1=C(C)[C@H]([C@@]2(C(=O)O)[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O.
What is the InChIKey of cis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is DBTFPZSQXAWDQM-QLDURUJFSA-N. The full InChI is InChI=1S/C21H28O5/c1-7-8-9-14-13(3)15(11-16(14)22)21(19(24)25)17(20(21,4)5)10-12(2)18(23)26-6/h7-8,10,15,17H,9,11H2,1-6H3,(H,24,25)/b8-7+,12-10+/t15-,17+,21+/m1/s1.
What are the key properties of cis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 125121329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).