(2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carboxylate

C22H28O5 — CID 121308454

IUPAC(2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carboxylate
SMILESC=C(C)C(=O)CC12CC3CC(C1)CC(C(=O)OC1=C(C)C(C)OC1=O)(C3)C2
InChIInChI=1S/C22H28O5/c1-12(2)17(23)10-21-6-15-5-16(7-21)9-22(8-15,11-21)20(25)27-18-13(3)14(4)26-19(18)24/h14-16H,1,5-11H2,2-4H3
InChIKeyPKWBBNILJOLQEO-UHFFFAOYSA-N
MW372.46 g/mol
LogP3.87
Rot. Bonds5

About (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carboxylate

(2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carboxylate (PubChem CID 121308454) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carboxylate.

Molecular Properties

Compound Name(2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carboxylate
PubChem CID121308454
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carboxylate
SMILESC=C(C)C(=O)CC12CC3CC(C1)CC(C(=O)OC1=C(C)C(C)OC1=O)(C3)C2
InChIInChI=1S/C22H28O5/c1-12(2)17(23)10-21-6-15-5-16(7-21)9-22(8-15,11-21)20(25)27-18-13(3)14(4)26-19(18)24/h14-16H,1,5-11H2,2-4H3
InChIKeyPKWBBNILJOLQEO-UHFFFAOYSA-N
XLogP3.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 129070122
(2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-[(E)-3-[3-[(2-hydroxy-4,5-dimethyl-2,5-dihydrofuran-3-yl)oxycarbonyl]-4-(2-methylprop-2-enoyloxy)phenyl]-2-methylprop-2-enoyl]oxyadamantane-1-carboxylate
CID 129076760
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate
CID 58372242
bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
CID 70192145
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxyadamantane-1-carboxylate
CID 118892950
bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate
CID 139405841
3-ethyladamantane-1-carbonyl chloride
CID 15048836
(5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid
CID 6927330
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
1-(1-adamantyl)-2-methylprop-2-en-1-one
CID 67607526
[3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 176725515
5-methyl-2-propan-2-yl-4-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxymethyl)adamantane-1-carbonyl]oxybenzenesulfonate
CID 176879728

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carboxylate?
The IUPAC name of (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carboxylate (CID 121308454) is (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carboxylate.
What is the SMILES notation for (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carboxylate?
The canonical SMILES for (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carboxylate is C=C(C)C(=O)CC12CC3CC(C1)CC(C(=O)OC1=C(C)C(C)OC1=O)(C3)C2.
What is the InChIKey of (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carboxylate?
The InChIKey is PKWBBNILJOLQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-12(2)17(23)10-21-6-15-5-16(7-21)9-22(8-15,11-21)20(25)27-18-13(3)14(4)26-19(18)24/h14-16H,1,5-11H2,2-4H3.
What are the key properties of (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carboxylate?
(2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carboxylate has a molecular weight of 372.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-5-oxo-2H-furan-4-yl) 3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carboxylate is sourced from PubChem (CID 121308454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).