ethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate

C15H16Br2O3 — CID 86642598

IUPACethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C15H16Br2O3/c1-2-19-11(18)7-8-3-4-9-12(8)10-5-6-20-15(10)14(17)13(9)16/h8H,2-7H2,1H3/t8-/m0/s1
InChIKeyNFQNLVKZYGVZEX-QMMMGPOBSA-N
MW404.10 g/mol
LogP4.13
Rot. Bonds3

About ethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate

ethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate (PubChem CID 86642598) has the molecular formula C15H16Br2O3 and a molecular weight of 404.10 g/mol. Its IUPAC name is ethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate
PubChem CID86642598
Molecular FormulaC15H16Br2O3
Molecular Weight404.10 g/mol
Exact Mass401.95
IUPAC Nameethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C15H16Br2O3/c1-2-19-11(18)7-8-3-4-9-12(8)10-5-6-20-15(10)14(17)13(9)16/h8H,2-7H2,1H3/t8-/m0/s1
InChIKeyNFQNLVKZYGVZEX-QMMMGPOBSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.10
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate?
The IUPAC name of ethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate (CID 86642598) is ethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate.
What is the SMILES notation for ethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate?
The canonical SMILES for ethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate is CCOC(=O)C[C@@H]1CCc2c(Br)c(Br)c3c(c21)CCO3.
What is the InChIKey of ethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate?
The InChIKey is NFQNLVKZYGVZEX-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16Br2O3/c1-2-19-11(18)7-8-3-4-9-12(8)10-5-6-20-15(10)14(17)13(9)16/h8H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of ethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate?
ethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate has a molecular weight of 404.10 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(8S)-4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetate is sourced from PubChem (CID 86642598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).