ethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate

C14H18O5 — CID 101077995

IUPACethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate
SMILESCCOC(=O)[C@]12C=CC(=O)CC1OC(C)(C)CC2=O
InChIInChI=1S/C14H18O5/c1-4-18-12(17)14-6-5-9(15)7-11(14)19-13(2,3)8-10(14)16/h5-6,11H,4,7-8H2,1-3H3/t11?,14-/m0/s1
InChIKeyQMJSOMUIHRDQRV-IAXJKZSUSA-N
MW266.29 g/mol
LogP1.20
Rot. Bonds2

About ethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate

ethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate (PubChem CID 101077995) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is ethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate
PubChem CID101077995
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nameethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate
SMILESCCOC(=O)[C@]12C=CC(=O)CC1OC(C)(C)CC2=O
InChIInChI=1S/C14H18O5/c1-4-18-12(17)14-6-5-9(15)7-11(14)19-13(2,3)8-10(14)16/h5-6,11H,4,7-8H2,1-3H3/t11?,14-/m0/s1
InChIKeyQMJSOMUIHRDQRV-IAXJKZSUSA-N
XLogP1.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.20
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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Related Compounds

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CID 134837485
diethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate
CID 14983443
diethyl 2-[(1R,2S)-2-methyl-5-oxo-2-phenylcyclohex-3-en-1-yl]propanedioate
CID 102204126
ethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate
CID 101078009
ethyl 5-methyl-2H-1,2-oxazole-5-carboxylate
CID 19917177
ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate
CID 54363469
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
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ethyl (2R)-4-oxo-2,3-dihydropyran-2-carboxylate
CID 86331891
ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 13149428
diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
CID 121351241

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate?
The IUPAC name of ethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate (CID 101077995) is ethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate.
What is the SMILES notation for ethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate?
The canonical SMILES for ethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate is CCOC(=O)[C@]12C=CC(=O)CC1OC(C)(C)CC2=O.
What is the InChIKey of ethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate?
The InChIKey is QMJSOMUIHRDQRV-IAXJKZSUSA-N. The full InChI is InChI=1S/C14H18O5/c1-4-18-12(17)14-6-5-9(15)7-11(14)19-13(2,3)8-10(14)16/h5-6,11H,4,7-8H2,1-3H3/t11?,14-/m0/s1.
What are the key properties of ethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate?
ethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate is sourced from PubChem (CID 101077995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).