(1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one

C21H17BrO4 — CID 7303503

IUPAC(1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
SMILESCC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@H]1[C@@]2(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H17BrO4/c1-11-4-6-13(7-5-11)18(24)20(3)17-15-10-14(22)8-9-16(15)26-19(25)21(17,20)12(2)23/h4-10,17H,1-3H3/t17-,20-,21+/m0/s1
InChIKeyFRBJFTYWUVKZFU-DZFGPLHGSA-N
MW413.27 g/mol
LogP4.24
Rot. Bonds3

About (1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one

(1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one (PubChem CID 7303503) has the molecular formula C21H17BrO4 and a molecular weight of 413.27 g/mol. Its IUPAC name is (1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one.

Molecular Properties

Compound Name(1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
PubChem CID7303503
Molecular FormulaC21H17BrO4
Molecular Weight413.27 g/mol
Exact Mass412.03
IUPAC Name(1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
SMILESCC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@H]1[C@@]2(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H17BrO4/c1-11-4-6-13(7-5-11)18(24)20(3)17-15-10-14(22)8-9-16(15)26-19(25)21(17,20)12(2)23/h4-10,17H,1-3H3/t17-,20-,21+/m0/s1
InChIKeyFRBJFTYWUVKZFU-DZFGPLHGSA-N
XLogP4.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98063031
(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
(13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
CID 1267888
(13S,14S,15R)-13-acetyl-14-(4-bromobenzoyl)-14-methyl-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
CID 124767255
methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98057652
(4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98071727
(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
6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one
CID 3803770
(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 (1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one?
The IUPAC name of (1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one (CID 7303503) is (1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one.
What is the SMILES notation for (1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one?
The canonical SMILES for (1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one is CC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@H]1[C@@]2(C)C(=O)c1ccc(C)cc1.
What is the InChIKey of (1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one?
The InChIKey is FRBJFTYWUVKZFU-DZFGPLHGSA-N. The full InChI is InChI=1S/C21H17BrO4/c1-11-4-6-13(7-5-11)18(24)20(3)17-15-10-14(22)8-9-16(15)26-19(25)21(17,20)12(2)23/h4-10,17H,1-3H3/t17-,20-,21+/m0/s1.
What are the key properties of (1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one?
(1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one has a molecular weight of 413.27 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one is sourced from PubChem (CID 7303503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).