ethyl (1S,9bS)-8-bromo-4-oxo-2,9b-dihydro-1H-cyclopenta[c]chromene-1-carboxylate

C15H13BrO4 — CID 6610003

IUPACethyl (1S,9bS)-8-bromo-4-oxo-2,9b-dihydro-1H-cyclopenta[c]chromene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC=C2C(=O)Oc3ccc(Br)cc3[C@@H]21
InChIInChI=1S/C15H13BrO4/c1-2-19-14(17)9-4-5-10-13(9)11-7-8(16)3-6-12(11)20-15(10)18/h3,5-7,9,13H,2,4H2,1H3/t9-,13+/m0/s1
InChIKeyGTWBZZSFLAHSMO-TVQRCGJNSA-N
MW337.17 g/mol
LogP2.96
Rot. Bonds2

About ethyl (1S,9bS)-8-bromo-4-oxo-2,9b-dihydro-1H-cyclopenta[c]chromene-1-carboxylate

ethyl (1S,9bS)-8-bromo-4-oxo-2,9b-dihydro-1H-cyclopenta[c]chromene-1-carboxylate (PubChem CID 6610003) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is ethyl (1S,9bS)-8-bromo-4-oxo-2,9b-dihydro-1H-cyclopenta[c]chromene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,9bS)-8-bromo-4-oxo-2,9b-dihydro-1H-cyclopenta[c]chromene-1-carboxylate
PubChem CID6610003
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Nameethyl (1S,9bS)-8-bromo-4-oxo-2,9b-dihydro-1H-cyclopenta[c]chromene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC=C2C(=O)Oc3ccc(Br)cc3[C@@H]21
InChIInChI=1S/C15H13BrO4/c1-2-19-14(17)9-4-5-10-13(9)11-7-8(16)3-6-12(11)20-15(10)18/h3,5-7,9,13H,2,4H2,1H3/t9-,13+/m0/s1
InChIKeyGTWBZZSFLAHSMO-TVQRCGJNSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,9bS)-8-bromo-4-oxo-2,9b-dihydro-1H-cyclopenta[c]chromene-1-carboxylate?
The IUPAC name of ethyl (1S,9bS)-8-bromo-4-oxo-2,9b-dihydro-1H-cyclopenta[c]chromene-1-carboxylate (CID 6610003) is ethyl (1S,9bS)-8-bromo-4-oxo-2,9b-dihydro-1H-cyclopenta[c]chromene-1-carboxylate.
What is the SMILES notation for ethyl (1S,9bS)-8-bromo-4-oxo-2,9b-dihydro-1H-cyclopenta[c]chromene-1-carboxylate?
The canonical SMILES for ethyl (1S,9bS)-8-bromo-4-oxo-2,9b-dihydro-1H-cyclopenta[c]chromene-1-carboxylate is CCOC(=O)[C@H]1CC=C2C(=O)Oc3ccc(Br)cc3[C@@H]21.
What is the InChIKey of ethyl (1S,9bS)-8-bromo-4-oxo-2,9b-dihydro-1H-cyclopenta[c]chromene-1-carboxylate?
The InChIKey is GTWBZZSFLAHSMO-TVQRCGJNSA-N. The full InChI is InChI=1S/C15H13BrO4/c1-2-19-14(17)9-4-5-10-13(9)11-7-8(16)3-6-12(11)20-15(10)18/h3,5-7,9,13H,2,4H2,1H3/t9-,13+/m0/s1.
What are the key properties of ethyl (1S,9bS)-8-bromo-4-oxo-2,9b-dihydro-1H-cyclopenta[c]chromene-1-carboxylate?
ethyl (1S,9bS)-8-bromo-4-oxo-2,9b-dihydro-1H-cyclopenta[c]chromene-1-carboxylate has a molecular weight of 337.17 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,9bS)-8-bromo-4-oxo-2,9b-dihydro-1H-cyclopenta[c]chromene-1-carboxylate is sourced from PubChem (CID 6610003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).