[(3aR,8bR)-7-bromo-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]-ethoxymethanol

C14H15BrO3 — CID 18601291

IUPAC[(3aR,8bR)-7-bromo-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]-ethoxymethanol
SMILESCCOC(O)c1cc(Br)cc2c1O[C@@H]1CC=C[C@H]21
InChIInChI=1S/C14H15BrO3/c1-2-17-14(16)11-7-8(15)6-10-9-4-3-5-12(9)18-13(10)11/h3-4,6-7,9,12,14,16H,2,5H2,1H3/t9-,12-,14?/m1/s1
InChIKeyMYQGVPNVOBTVQK-CWCJDUIQSA-N
MW311.18 g/mol
LogP3.28
Rot. Bonds3

About [(3aR,8bR)-7-bromo-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]-ethoxymethanol

[(3aR,8bR)-7-bromo-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]-ethoxymethanol (PubChem CID 18601291) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is [(3aR,8bR)-7-bromo-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]-ethoxymethanol.

Molecular Properties

Compound Name[(3aR,8bR)-7-bromo-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]-ethoxymethanol
PubChem CID18601291
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Name[(3aR,8bR)-7-bromo-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]-ethoxymethanol
SMILESCCOC(O)c1cc(Br)cc2c1O[C@@H]1CC=C[C@H]21
InChIInChI=1S/C14H15BrO3/c1-2-17-14(16)11-7-8(15)6-10-9-4-3-5-12(9)18-13(10)11/h3-4,6-7,9,12,14,16H,2,5H2,1H3/t9-,12-,14?/m1/s1
InChIKeyMYQGVPNVOBTVQK-CWCJDUIQSA-N
XLogP3.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8bR)-7-bromo-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]-ethoxymethanol?
The IUPAC name of [(3aR,8bR)-7-bromo-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]-ethoxymethanol (CID 18601291) is [(3aR,8bR)-7-bromo-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]-ethoxymethanol.
What is the SMILES notation for [(3aR,8bR)-7-bromo-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]-ethoxymethanol?
The canonical SMILES for [(3aR,8bR)-7-bromo-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]-ethoxymethanol is CCOC(O)c1cc(Br)cc2c1O[C@@H]1CC=C[C@H]21.
What is the InChIKey of [(3aR,8bR)-7-bromo-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]-ethoxymethanol?
The InChIKey is MYQGVPNVOBTVQK-CWCJDUIQSA-N. The full InChI is InChI=1S/C14H15BrO3/c1-2-17-14(16)11-7-8(15)6-10-9-4-3-5-12(9)18-13(10)11/h3-4,6-7,9,12,14,16H,2,5H2,1H3/t9-,12-,14?/m1/s1.
What are the key properties of [(3aR,8bR)-7-bromo-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]-ethoxymethanol?
[(3aR,8bR)-7-bromo-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]-ethoxymethanol has a molecular weight of 311.18 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bR)-7-bromo-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]-ethoxymethanol is sourced from PubChem (CID 18601291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).