(1R,3aS,8bS)-7-bromo-1,2,6,8b-tetramethyl-1,3a-dihydrocyclopenta[b][1]benzofuran

C15H17BrO — CID 163111208

IUPAC(1R,3aS,8bS)-7-bromo-1,2,6,8b-tetramethyl-1,3a-dihydrocyclopenta[b][1]benzofuran
SMILESCC1=C[C@@H]2Oc3cc(C)c(Br)cc3[C@]2(C)[C@@H]1C
InChIInChI=1S/C15H17BrO/c1-8-6-14-15(4,10(8)3)11-7-12(16)9(2)5-13(11)17-14/h5-7,10,14H,1-4H3/t10-,14+,15+/m1/s1
InChIKeyMMEXGLZIRBXUQE-ONERCXAPSA-N
MW293.20 g/mol
LogP4.37
Rot. Bonds

About (1R,3aS,8bS)-7-bromo-1,2,6,8b-tetramethyl-1,3a-dihydrocyclopenta[b][1]benzofuran

(1R,3aS,8bS)-7-bromo-1,2,6,8b-tetramethyl-1,3a-dihydrocyclopenta[b][1]benzofuran (PubChem CID 163111208) has the molecular formula C15H17BrO and a molecular weight of 293.20 g/mol. Its IUPAC name is (1R,3aS,8bS)-7-bromo-1,2,6,8b-tetramethyl-1,3a-dihydrocyclopenta[b][1]benzofuran.

Molecular Properties

Compound Name(1R,3aS,8bS)-7-bromo-1,2,6,8b-tetramethyl-1,3a-dihydrocyclopenta[b][1]benzofuran
PubChem CID163111208
Molecular FormulaC15H17BrO
Molecular Weight293.20 g/mol
Exact Mass292.05
IUPAC Name(1R,3aS,8bS)-7-bromo-1,2,6,8b-tetramethyl-1,3a-dihydrocyclopenta[b][1]benzofuran
SMILESCC1=C[C@@H]2Oc3cc(C)c(Br)cc3[C@]2(C)[C@@H]1C
InChIInChI=1S/C15H17BrO/c1-8-6-14-15(4,10(8)3)11-7-12(16)9(2)5-13(11)17-14/h5-7,10,14H,1-4H3/t10-,14+,15+/m1/s1
InChIKeyMMEXGLZIRBXUQE-ONERCXAPSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,8bS)-7-bromo-1,2,6,8b-tetramethyl-1,3a-dihydrocyclopenta[b][1]benzofuran?
The IUPAC name of (1R,3aS,8bS)-7-bromo-1,2,6,8b-tetramethyl-1,3a-dihydrocyclopenta[b][1]benzofuran (CID 163111208) is (1R,3aS,8bS)-7-bromo-1,2,6,8b-tetramethyl-1,3a-dihydrocyclopenta[b][1]benzofuran.
What is the SMILES notation for (1R,3aS,8bS)-7-bromo-1,2,6,8b-tetramethyl-1,3a-dihydrocyclopenta[b][1]benzofuran?
The canonical SMILES for (1R,3aS,8bS)-7-bromo-1,2,6,8b-tetramethyl-1,3a-dihydrocyclopenta[b][1]benzofuran is CC1=C[C@@H]2Oc3cc(C)c(Br)cc3[C@]2(C)[C@@H]1C.
What is the InChIKey of (1R,3aS,8bS)-7-bromo-1,2,6,8b-tetramethyl-1,3a-dihydrocyclopenta[b][1]benzofuran?
The InChIKey is MMEXGLZIRBXUQE-ONERCXAPSA-N. The full InChI is InChI=1S/C15H17BrO/c1-8-6-14-15(4,10(8)3)11-7-12(16)9(2)5-13(11)17-14/h5-7,10,14H,1-4H3/t10-,14+,15+/m1/s1.
What are the key properties of (1R,3aS,8bS)-7-bromo-1,2,6,8b-tetramethyl-1,3a-dihydrocyclopenta[b][1]benzofuran?
(1R,3aS,8bS)-7-bromo-1,2,6,8b-tetramethyl-1,3a-dihydrocyclopenta[b][1]benzofuran has a molecular weight of 293.20 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,8bS)-7-bromo-1,2,6,8b-tetramethyl-1,3a-dihydrocyclopenta[b][1]benzofuran is sourced from PubChem (CID 163111208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).