ethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate

C18H21BrO5 — CID 139038200

IUPACethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]2(O)[C@@H](C(=O)OC2(C)C)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H21BrO5/c1-4-23-15(20)12-9-18(22)14(16(21)24-17(18,2)3)13(12)10-5-7-11(19)8-6-10/h5-8,12-14,22H,4,9H2,1-3H3/t12-,13+,14+,18-/m0/s1
InChIKeyAKDZEBZLDXHRIQ-LWGWVAHUSA-N
MW397.27 g/mol
LogP2.80
Rot. Bonds3

About ethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate

ethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate (PubChem CID 139038200) has the molecular formula C18H21BrO5 and a molecular weight of 397.27 g/mol. Its IUPAC name is ethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate
PubChem CID139038200
Molecular FormulaC18H21BrO5
Molecular Weight397.27 g/mol
Exact Mass396.06
IUPAC Nameethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]2(O)[C@@H](C(=O)OC2(C)C)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H21BrO5/c1-4-23-15(20)12-9-18(22)14(16(21)24-17(18,2)3)13(12)10-5-7-11(19)8-6-10/h5-8,12-14,22H,4,9H2,1-3H3/t12-,13+,14+,18-/m0/s1
InChIKeyAKDZEBZLDXHRIQ-LWGWVAHUSA-N
XLogP2.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate?
The IUPAC name of ethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate (CID 139038200) is ethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate.
What is the SMILES notation for ethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate?
The canonical SMILES for ethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate is CCOC(=O)[C@H]1C[C@]2(O)[C@@H](C(=O)OC2(C)C)[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate?
The InChIKey is AKDZEBZLDXHRIQ-LWGWVAHUSA-N. The full InChI is InChI=1S/C18H21BrO5/c1-4-23-15(20)12-9-18(22)14(16(21)24-17(18,2)3)13(12)10-5-7-11(19)8-6-10/h5-8,12-14,22H,4,9H2,1-3H3/t12-,13+,14+,18-/m0/s1.
What are the key properties of ethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate?
ethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate has a molecular weight of 397.27 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,5S,6R,6aS)-6-(4-bromophenyl)-3a-hydroxy-3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydrocyclopenta[c]furan-5-carboxylate is sourced from PubChem (CID 139038200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).