methyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate

C21H16Br2O3 — CID 102357808

IUPACmethyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate
SMILESCOC(=O)[C@]12C=C(c3ccc(Br)cc3)O[C@H]1C=C(c1ccc(Br)cc1)C2
InChIInChI=1S/C21H16Br2O3/c1-25-20(24)21-11-15(13-2-6-16(22)7-3-13)10-19(21)26-18(12-21)14-4-8-17(23)9-5-14/h2-10,12,19H,11H2,1H3/t19-,21+/m0/s1
InChIKeyJSWWRHAVFWNXMK-PZJWPPBQSA-N
MW476.16 g/mol
LogP5.60
Rot. Bonds3

About methyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate

methyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate (PubChem CID 102357808) has the molecular formula C21H16Br2O3 and a molecular weight of 476.16 g/mol. Its IUPAC name is methyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate
PubChem CID102357808
Molecular FormulaC21H16Br2O3
Molecular Weight476.16 g/mol
Exact Mass473.95
IUPAC Namemethyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate
SMILESCOC(=O)[C@]12C=C(c3ccc(Br)cc3)O[C@H]1C=C(c1ccc(Br)cc1)C2
InChIInChI=1S/C21H16Br2O3/c1-25-20(24)21-11-15(13-2-6-16(22)7-3-13)10-19(21)26-18(12-21)14-4-8-17(23)9-5-14/h2-10,12,19H,11H2,1H3/t19-,21+/m0/s1
InChIKeyJSWWRHAVFWNXMK-PZJWPPBQSA-N
XLogP5.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.16
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate with MolForge

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Related Compounds

3,3,5-trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl 4-bromobenzoate
CID 2905458
2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-3,6-dihydro-2H-pyran-4-yl benzoate
CID 2894448
6-(4-bromophenyl)-3,5,5-trimethyldihydro-2H-pyran-2,4(3H)-dione
CID 4520355
(4R,5R)-5-(4-bromophenyl)-4-phenyloxolan-2-one
CID 6636442
(4R,5S)-5-(4-bromophenyl)-4-phenyloxolan-2-one
CID 14947879
(1S,3aR,8aR,8bR)-1-(4-bromophenyl)-5,5,8a-trimethyl-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one
CID 11090103
ethyl 3-(4-bromophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54580663
6-(4-Bromophenyl)-5-ethyl-3,3-dimethyldihydro-2H-pyran-2,4(3H)-dione
CID 550736
3-(4-Bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 573671
1-(4-Bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 573675
3a-(4-Bromophenyl)-3,3,6,6-tetramethyltetrahydrofuro[3,2-b]furan-2,5-dione
CID 2915166
4-[1-(4-Bromobenzoyl)ethoxy]-3,5,5-trimethyl-6-phenyl-5,6-dihydro-2-pyranone
CID 2937260

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate?
The IUPAC name of methyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate (CID 102357808) is methyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate?
The canonical SMILES for methyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate is COC(=O)[C@]12C=C(c3ccc(Br)cc3)O[C@H]1C=C(c1ccc(Br)cc1)C2.
What is the InChIKey of methyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate?
The InChIKey is JSWWRHAVFWNXMK-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H16Br2O3/c1-25-20(24)21-11-15(13-2-6-16(22)7-3-13)10-19(21)26-18(12-21)14-4-8-17(23)9-5-14/h2-10,12,19H,11H2,1H3/t19-,21+/m0/s1.
What are the key properties of methyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate?
methyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate has a molecular weight of 476.16 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aS)-2,5-bis(4-bromophenyl)-4,6a-dihydrocyclopenta[b]furan-3a-carboxylate is sourced from PubChem (CID 102357808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).