(1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran

C24H27BrO — CID 139038691

IUPAC(1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran
SMILESC[C@@]12CO[C@H](c3ccccc3)[C@H]1CC[C@]1(C)c3ccc(Br)cc3CC[C@@H]21
InChIInChI=1S/C24H27BrO/c1-23-13-12-20-22(16-6-4-3-5-7-16)26-15-24(20,2)21(23)11-8-17-14-18(25)9-10-19(17)23/h3-7,9-10,14,20-22H,8,11-13,15H2,1-2H3/t20-,21-,22-,23-,24-/m1/s1
InChIKeyJWPBHKQJGMLBHY-MRKXFKPJSA-N
MW411.38 g/mol
LogP6.46
Rot. Bonds1

About (1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran

(1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran (PubChem CID 139038691) has the molecular formula C24H27BrO and a molecular weight of 411.38 g/mol. Its IUPAC name is (1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran.

Molecular Properties

Compound Name(1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran
PubChem CID139038691
Molecular FormulaC24H27BrO
Molecular Weight411.38 g/mol
Exact Mass410.12
IUPAC Name(1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran
SMILESC[C@@]12CO[C@H](c3ccccc3)[C@H]1CC[C@]1(C)c3ccc(Br)cc3CC[C@@H]21
InChIInChI=1S/C24H27BrO/c1-23-13-12-20-22(16-6-4-3-5-7-16)26-15-24(20,2)21(23)11-8-17-14-18(25)9-10-19(17)23/h3-7,9-10,14,20-22H,8,11-13,15H2,1-2H3/t20-,21-,22-,23-,24-/m1/s1
InChIKeyJWPBHKQJGMLBHY-MRKXFKPJSA-N
XLogP6.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran with MolForge

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Related Compounds

(1S)-5-bromo-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 29922586
5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran
CID 11323819
(1R,8S)-4-bromo-12-(1,1-difluoroethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene
CID 140757422
(1R,8S)-4-bromo-12-(2-fluoropropan-2-yl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene
CID 140757448
2-Bromo-7-(trifluoromethyl)naphthalene;10-bromo-4-(trifluoromethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 157581666
6-bromo-3-(4-fluorophenyl)-3-propyl-1H-2-benzofuran
CID 173273612
(2S,4S)-4-[(R)-[(1S,2S,4aS,10aR)-7-bromo-1,4a-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol
CID 24897376
(4S,4aR,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
CID 54753883
6-Bromo-2-naphthyl-4-vinylbenzyl ether
CID 129834494
2-(1-bromonaphthalen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-pyran
CID 134832709
2-(2-bromonaphthalen-1-yl)-4,5-dimethyl-3,6-dihydro-2H-pyran
CID 134857393
5-Bromo-3-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 134861496

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran?
The IUPAC name of (1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran (CID 139038691) is (1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran.
What is the SMILES notation for (1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran?
The canonical SMILES for (1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran is C[C@@]12CO[C@H](c3ccccc3)[C@H]1CC[C@]1(C)c3ccc(Br)cc3CC[C@@H]21.
What is the InChIKey of (1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran?
The InChIKey is JWPBHKQJGMLBHY-MRKXFKPJSA-N. The full InChI is InChI=1S/C24H27BrO/c1-23-13-12-20-22(16-6-4-3-5-7-16)26-15-24(20,2)21(23)11-8-17-14-18(25)9-10-19(17)23/h3-7,9-10,14,20-22H,8,11-13,15H2,1-2H3/t20-,21-,22-,23-,24-/m1/s1.
What are the key properties of (1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran?
(1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran has a molecular weight of 411.38 g/mol, XLogP of 6.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bR,9bS,11aS)-7-bromo-3a,9b-dimethyl-1-phenyl-1,3,3b,4,5,10,11,11a-octahydronaphtho[2,1-e][2]benzofuran is sourced from PubChem (CID 139038691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).