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

C22H19BrO5 — CID 98057652

IUPACmethyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
SMILESCC[C@]1(C(=O)c2ccc(C)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)OC
InChIInChI=1S/C22H19BrO5/c1-4-21(18(24)13-7-5-12(2)6-8-13)17-15-11-14(23)9-10-16(15)28-20(26)22(17,21)19(25)27-3/h5-11,17H,4H2,1-3H3/t17-,21-,22+/m1/s1
InChIKeyIWAZIUKVVBHKEO-YHYVQYDKSA-N
MW443.29 g/mol
LogP4.21
Rot. Bonds4

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

methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate (PubChem CID 98057652) has the molecular formula C22H19BrO5 and a molecular weight of 443.29 g/mol. Its IUPAC name is methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate.

Molecular Properties

Compound Namemethyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
PubChem CID98057652
Molecular FormulaC22H19BrO5
Molecular Weight443.29 g/mol
Exact Mass442.04
IUPAC Namemethyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
SMILESCC[C@]1(C(=O)c2ccc(C)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)OC
InChIInChI=1S/C22H19BrO5/c1-4-21(18(24)13-7-5-12(2)6-8-13)17-15-11-14(23)9-10-16(15)28-20(26)22(17,21)19(25)27-3/h5-11,17H,4H2,1-3H3/t17-,21-,22+/m1/s1
InChIKeyIWAZIUKVVBHKEO-YHYVQYDKSA-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,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98058075
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
3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98456337
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
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
(1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98063811
(1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 7303503
(1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98074003
(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 6546658
(1R,1aR,7bS)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 98358706
(1R,1aR,7bS)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98354549

Frequently Asked Questions

What is the IUPAC name of methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
The IUPAC name of methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate (CID 98057652) is methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate.
What is the SMILES notation for methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
The canonical SMILES for methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate is CC[C@]1(C(=O)c2ccc(C)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)OC.
What is the InChIKey of methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
The InChIKey is IWAZIUKVVBHKEO-YHYVQYDKSA-N. The full InChI is InChI=1S/C22H19BrO5/c1-4-21(18(24)13-7-5-12(2)6-8-13)17-15-11-14(23)9-10-16(15)28-20(26)22(17,21)19(25)27-3/h5-11,17H,4H2,1-3H3/t17-,21-,22+/m1/s1.
What are the key properties of methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
methyl (1S,1aS,7bR)-6-bromo-1-ethyl-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 methyl (1S,1aS,7bR)-6-bromo-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate is sourced from PubChem (CID 98057652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).