[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate

C21H24O5 — CID 6594460

IUPAC[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2oc(=O)c(C(=O)O[C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)cc2c1
InChIInChI=1S/C21H24O5/c1-20(2)13-7-8-21(20,3)17(11-13)26-19(23)15-10-12-9-14(24-4)5-6-16(12)25-18(15)22/h5-6,9-10,13,17H,7-8,11H2,1-4H3/t13-,17+,21-/m0/s1
InChIKeyDZBWSUUMDFCORR-IFCGJNOESA-N
MW356.42 g/mol
LogP4.17
Rot. Bonds3

About [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate

[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate (PubChem CID 6594460) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate
PubChem CID6594460
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2oc(=O)c(C(=O)O[C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)cc2c1
InChIInChI=1S/C21H24O5/c1-20(2)13-7-8-21(20,3)17(11-13)26-19(23)15-10-12-9-14(24-4)5-6-16(12)25-18(15)22/h5-6,9-10,13,17H,7-8,11H2,1-4H3/t13-,17+,21-/m0/s1
InChIKeyDZBWSUUMDFCORR-IFCGJNOESA-N
XLogP4.17
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate
CID 7172690
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate
CID 6592340
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate
CID 114374059
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methoxypyridine-3-carboxylate
CID 112725164
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate
CID 162999671
(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate
CID 107989501
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dichlorothiophene-3-carboxylate
CID 107963422
(2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207203

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate (CID 6594460) is [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate is COc1ccc2oc(=O)c(C(=O)O[C@@H]3C[C@@H]4CC[C@]3(C)C4(C)C)cc2c1.
What is the InChIKey of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is DZBWSUUMDFCORR-IFCGJNOESA-N. The full InChI is InChI=1S/C21H24O5/c1-20(2)13-7-8-21(20,3)17(11-13)26-19(23)15-10-12-9-14(24-4)5-6-16(12)25-18(15)22/h5-6,9-10,13,17H,7-8,11H2,1-4H3/t13-,17+,21-/m0/s1.
What are the key properties of [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate?
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 6594460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).