methyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate

C20H16Br2O4 — CID 10696076

IUPACmethyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate
SMILESCOC(=O)C1(Br)OC(=O)[C@@](Br)(c2ccccc2)[C@@H]2c3ccccc3C[C@@H]21
InChIInChI=1S/C20H16Br2O4/c1-25-18(24)20(22)15-11-12-7-5-6-10-14(12)16(15)19(21,17(23)26-20)13-8-3-2-4-9-13/h2-10,15-16H,11H2,1H3/t15-,16+,19+,20?/m0/s1
InChIKeyRKTHQBSJUDDUQF-ZOSRWAJXSA-N
MW480.15 g/mol
LogP4.05
Rot. Bonds2

About methyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate

methyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate (PubChem CID 10696076) has the molecular formula C20H16Br2O4 and a molecular weight of 480.15 g/mol. Its IUPAC name is methyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate
PubChem CID10696076
Molecular FormulaC20H16Br2O4
Molecular Weight480.15 g/mol
Exact Mass477.94
IUPAC Namemethyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate
SMILESCOC(=O)C1(Br)OC(=O)[C@@](Br)(c2ccccc2)[C@@H]2c3ccccc3C[C@@H]21
InChIInChI=1S/C20H16Br2O4/c1-25-18(24)20(22)15-11-12-7-5-6-10-14(12)16(15)19(21,17(23)26-20)13-8-3-2-4-9-13/h2-10,15-16H,11H2,1H3/t15-,16+,19+,20?/m0/s1
InChIKeyRKTHQBSJUDDUQF-ZOSRWAJXSA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.15
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate with MolForge

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Related Compounds

methyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate
CID 10834876
methyl 3-hydroxy-4,4-dimethyl-5-oxo-2,2-diphenyloxolane-3-carboxylate
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dimethyl 1a,2,3,7b-tetrahydrocyclopropa[a]naphthalene-1,1-dicarboxylate
CID 135044942
methyl (1S,3aS,8bR)-1-(2-chlorophenyl)-3-oxo-4,8b-dihydro-1H-indeno[1,2-c]furan-3a-carboxylate
CID 46915328
methyl (3R,6S,9S)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 101093997
methyl 2,2-diphenyl-2aH-oxeto[2,3-b][1]benzofuran-7a-carboxylate
CID 91726916
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
CID 101211176
methyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89472289
methyl (1aS,7bS)-3,7b-dihydro-2H-naphtho[1,2-b]oxirene-1a-carboxylate
CID 125117119
methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 102364670

Frequently Asked Questions

What is the IUPAC name of methyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate?
The IUPAC name of methyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate (CID 10696076) is methyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate.
What is the SMILES notation for methyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate?
The canonical SMILES for methyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate is COC(=O)C1(Br)OC(=O)[C@@](Br)(c2ccccc2)[C@@H]2c3ccccc3C[C@@H]21.
What is the InChIKey of methyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate?
The InChIKey is RKTHQBSJUDDUQF-ZOSRWAJXSA-N. The full InChI is InChI=1S/C20H16Br2O4/c1-25-18(24)20(22)15-11-12-7-5-6-10-14(12)16(15)19(21,17(23)26-20)13-8-3-2-4-9-13/h2-10,15-16H,11H2,1H3/t15-,16+,19+,20?/m0/s1.
What are the key properties of methyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate?
methyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate has a molecular weight of 480.15 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,4aS,9aS)-1,4-dibromo-3-oxo-4-phenyl-9,9a-dihydro-4aH-indeno[2,1-c]pyran-1-carboxylate is sourced from PubChem (CID 10696076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).