(1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran

C18H19BrO — CID 46878682

IUPAC(1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran
SMILESC=C(C)[C@H]1CC=C(C)C2=CO[C@@H](c3ccccc3Br)[C@@H]21
InChIInChI=1S/C18H19BrO/c1-11(2)13-9-8-12(3)15-10-20-18(17(13)15)14-6-4-5-7-16(14)19/h4-8,10,13,17-18H,1,9H2,2-3H3/t13-,17-,18+/m1/s1
InChIKeyCNKHEEQDXFMHCN-XWIAVFTESA-N
MW331.25 g/mol
LogP5.56
Rot. Bonds2

About (1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran

(1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran (PubChem CID 46878682) has the molecular formula C18H19BrO and a molecular weight of 331.25 g/mol. Its IUPAC name is (1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name(1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran
PubChem CID46878682
Molecular FormulaC18H19BrO
Molecular Weight331.25 g/mol
Exact Mass330.06
IUPAC Name(1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran
SMILESC=C(C)[C@H]1CC=C(C)C2=CO[C@@H](c3ccccc3Br)[C@@H]21
InChIInChI=1S/C18H19BrO/c1-11(2)13-9-8-12(3)15-10-20-18(17(13)15)14-6-4-5-7-16(14)19/h4-8,10,13,17-18H,1,9H2,2-3H3/t13-,17-,18+/m1/s1
InChIKeyCNKHEEQDXFMHCN-XWIAVFTESA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.25
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran?
The IUPAC name of (1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran (CID 46878682) is (1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran.
What is the SMILES notation for (1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran?
The canonical SMILES for (1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran is C=C(C)[C@H]1CC=C(C)C2=CO[C@@H](c3ccccc3Br)[C@@H]21.
What is the InChIKey of (1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran?
The InChIKey is CNKHEEQDXFMHCN-XWIAVFTESA-N. The full InChI is InChI=1S/C18H19BrO/c1-11(2)13-9-8-12(3)15-10-20-18(17(13)15)14-6-4-5-7-16(14)19/h4-8,10,13,17-18H,1,9H2,2-3H3/t13-,17-,18+/m1/s1.
What are the key properties of (1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran?
(1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran has a molecular weight of 331.25 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,7aR)-1-(2-bromophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran is sourced from PubChem (CID 46878682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).