(1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one

C21H17BrO4 — CID 98065428

IUPAC(1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
SMILESCC[C@]1(C(=O)c2ccc(Br)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(C)=O
InChIInChI=1S/C21H17BrO4/c1-3-20(18(24)13-8-10-14(22)11-9-13)17-15-6-4-5-7-16(15)26-19(25)21(17,20)12(2)23/h4-11,17H,3H2,1-2H3/t17-,20-,21-/m1/s1
InChIKeyGGUHUXLFWSNEPJ-DUXKGJEZSA-N
MW413.27 g/mol
LogP4.32
Rot. Bonds4

About (1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one

(1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one (PubChem CID 98065428) has the molecular formula C21H17BrO4 and a molecular weight of 413.27 g/mol. Its IUPAC name is (1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one.

Molecular Properties

Compound Name(1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
PubChem CID98065428
Molecular FormulaC21H17BrO4
Molecular Weight413.27 g/mol
Exact Mass412.03
IUPAC Name(1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
SMILESCC[C@]1(C(=O)c2ccc(Br)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(C)=O
InChIInChI=1S/C21H17BrO4/c1-3-20(18(24)13-8-10-14(22)11-9-13)17-15-6-4-5-7-16(15)26-19(25)21(17,20)12(2)23/h4-11,17H,3H2,1-2H3/t17-,20-,21-/m1/s1
InChIKeyGGUHUXLFWSNEPJ-DUXKGJEZSA-N
XLogP4.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.32
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

1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 3347281
(1R,1aR,7bS)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98354549
(1R,1aR,7bS)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 98358706
(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 6546658
(1S,1aS,7bS)-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 7586863
(1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98067543
methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98058075
methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98057652
(1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98063811
(1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98074003
methyl (13R,14S,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 1315635
methyl (13S,14R,15R)-14-(4-bromobenzoyl)-14-ethyl-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 98060627

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one?
The IUPAC name of (1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one (CID 98065428) is (1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one.
What is the SMILES notation for (1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one?
The canonical SMILES for (1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one is CC[C@]1(C(=O)c2ccc(Br)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(C)=O.
What is the InChIKey of (1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one?
The InChIKey is GGUHUXLFWSNEPJ-DUXKGJEZSA-N. The full InChI is InChI=1S/C21H17BrO4/c1-3-20(18(24)13-8-10-14(22)11-9-13)17-15-6-4-5-7-16(15)26-19(25)21(17,20)12(2)23/h4-11,17H,3H2,1-2H3/t17-,20-,21-/m1/s1.
What are the key properties of (1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one?
(1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one has a molecular weight of 413.27 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one is sourced from PubChem (CID 98065428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).