ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate

C22H19BrO5 — CID 98063031

IUPACethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
SMILESCCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@@H]1[C@@]2(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C22H19BrO5/c1-4-27-19(25)22-17(15-11-14(23)9-10-16(15)28-20(22)26)21(22,3)18(24)13-7-5-12(2)6-8-13/h5-11,17H,4H2,1-3H3/t17-,21+,22+/m1/s1
InChIKeyBFZUDWWDMZJZKM-WTNAPCKOSA-N
MW443.29 g/mol
LogP4.21
Rot. Bonds4

About ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate

ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate (PubChem CID 98063031) has the molecular formula C22H19BrO5 and a molecular weight of 443.29 g/mol. Its IUPAC name is ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate.

Molecular Properties

Compound Nameethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
PubChem CID98063031
Molecular FormulaC22H19BrO5
Molecular Weight443.29 g/mol
Exact Mass442.04
IUPAC Nameethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
SMILESCCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@@H]1[C@@]2(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C22H19BrO5/c1-4-27-19(25)22-17(15-11-14(23)9-10-16(15)28-20(22)26)21(22,3)18(24)13-7-5-12(2)6-8-13/h5-11,17H,4H2,1-3H3/t17-,21+,22+/m1/s1
InChIKeyBFZUDWWDMZJZKM-WTNAPCKOSA-N
XLogP4.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,1aS,7bS)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 27044156
(1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 7303503
methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98057652
ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 3604957
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
(1S,1aS,7bS)-1a-[(1S,1aS,7bR)-1-benzoyl-6-bromo-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carbonyl]-1-benzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 124909984
(4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98071727
6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one
CID 3803770
methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98058075
(1R,1aS,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 99655410
(1S,1aR,7bS)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 99692149
(1S,1aR,7bR)-6-bromo-1a-(6-bromo-2-oxochromene-3-carbonyl)-1-(4-fluorobenzoyl)-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 99692148

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
The IUPAC name of ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate (CID 98063031) is ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate.
What is the SMILES notation for ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
The canonical SMILES for ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate is CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@@H]1[C@@]2(C)C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
The InChIKey is BFZUDWWDMZJZKM-WTNAPCKOSA-N. The full InChI is InChI=1S/C22H19BrO5/c1-4-27-19(25)22-17(15-11-14(23)9-10-16(15)28-20(22)26)21(22,3)18(24)13-7-5-12(2)6-8-13/h5-11,17H,4H2,1-3H3/t17-,21+,22+/m1/s1.
What are the key properties of ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate has a molecular weight of 443.29 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate is sourced from PubChem (CID 98063031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).