(1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane

C30H35BrO3 — CID 11734082

IUPAC(1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H]1O[C@@H](O[C@H](CBr)c3oc4ccccc4c3CCc3ccccc3)C[C@H]21
InChIInChI=1S/C30H35BrO3/c1-29(2)23-15-16-30(29,3)28-22(23)17-26(34-28)32-25(18-31)27-21(14-13-19-9-5-4-6-10-19)20-11-7-8-12-24(20)33-27/h4-12,22-23,25-26,28H,13-18H2,1-3H3/t22-,23-,25-,26-,28-,30+/m1/s1
InChIKeyLQTRWIKAEOTUSQ-KCBMLCFBSA-N
MW523.51 g/mol
LogP7.86
Rot. Bonds7

About (1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane

(1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane (PubChem CID 11734082) has the molecular formula C30H35BrO3 and a molecular weight of 523.51 g/mol. Its IUPAC name is (1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane
PubChem CID11734082
Molecular FormulaC30H35BrO3
Molecular Weight523.51 g/mol
Exact Mass522.18
IUPAC Name(1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H]1O[C@@H](O[C@H](CBr)c3oc4ccccc4c3CCc3ccccc3)C[C@H]21
InChIInChI=1S/C30H35BrO3/c1-29(2)23-15-16-30(29,3)28-22(23)17-26(34-28)32-25(18-31)27-21(14-13-19-9-5-4-6-10-19)20-11-7-8-12-24(20)33-27/h4-12,22-23,25-26,28H,13-18H2,1-3H3/t22-,23-,25-,26-,28-,30+/m1/s1
InChIKeyLQTRWIKAEOTUSQ-KCBMLCFBSA-N
XLogP7.86
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane (CID 11734082) is (1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]1O[C@@H](O[C@H](CBr)c3oc4ccccc4c3CCc3ccccc3)C[C@H]21.
What is the InChIKey of (1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane?
The InChIKey is LQTRWIKAEOTUSQ-KCBMLCFBSA-N. The full InChI is InChI=1S/C30H35BrO3/c1-29(2)23-15-16-30(29,3)28-22(23)17-26(34-28)32-25(18-31)27-21(14-13-19-9-5-4-6-10-19)20-11-7-8-12-24(20)33-27/h4-12,22-23,25-26,28H,13-18H2,1-3H3/t22-,23-,25-,26-,28-,30+/m1/s1.
What are the key properties of (1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane?
(1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane has a molecular weight of 523.51 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6R,7R)-4-[(1S)-2-bromo-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethoxy]-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 11734082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).