(4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene

C38H38Br2O2 — CID 139091995

IUPAC(4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
SMILESBrc1ccc([C@@H]2OCC[C@@H]3c4ccccc4CC[C@H]32)cc1.Brc1ccc([C@H]2OCC[C@H]3c4ccccc4CC[C@H]23)cc1
InChIInChI=1S/2C19H19BrO/c2*20-15-8-5-14(6-9-15)19-18-10-7-13-3-1-2-4-16(13)17(18)11-12-21-19/h2*1-6,8-9,17-19H,7,10-12H2/t2*17-,18-,19+/m10/s1
InChIKeyPWQFEOKNECNSNV-QGAGIUIZSA-N
MW686.53 g/mol
LogP10.51
Rot. Bonds2

About (4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene

(4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene (PubChem CID 139091995) has the molecular formula C38H38Br2O2 and a molecular weight of 686.53 g/mol. Its IUPAC name is (4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene.

Molecular Properties

Compound Name(4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
PubChem CID139091995
Molecular FormulaC38H38Br2O2
Molecular Weight686.53 g/mol
Exact Mass684.12
IUPAC Name(4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
SMILESBrc1ccc([C@@H]2OCC[C@@H]3c4ccccc4CC[C@H]32)cc1.Brc1ccc([C@H]2OCC[C@H]3c4ccccc4CC[C@H]23)cc1
InChIInChI=1S/2C19H19BrO/c2*20-15-8-5-14(6-9-15)19-18-10-7-13-3-1-2-4-16(13)17(18)11-12-21-19/h2*1-6,8-9,17-19H,7,10-12H2/t2*17-,18-,19+/m10/s1
InChIKeyPWQFEOKNECNSNV-QGAGIUIZSA-N
XLogP10.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.53
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
The IUPAC name of (4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene (CID 139091995) is (4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene.
What is the SMILES notation for (4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
The canonical SMILES for (4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene is Brc1ccc([C@@H]2OCC[C@@H]3c4ccccc4CC[C@H]32)cc1.Brc1ccc([C@H]2OCC[C@H]3c4ccccc4CC[C@H]23)cc1.
What is the InChIKey of (4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
The InChIKey is PWQFEOKNECNSNV-QGAGIUIZSA-N. The full InChI is InChI=1S/2C19H19BrO/c2*20-15-8-5-14(6-9-15)19-18-10-7-13-3-1-2-4-16(13)17(18)11-12-21-19/h2*1-6,8-9,17-19H,7,10-12H2/t2*17-,18-,19+/m10/s1.
What are the key properties of (4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene?
(4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene has a molecular weight of 686.53 g/mol, XLogP of 10.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene;(4R,4aR,10bS)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene is sourced from PubChem (CID 139091995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).