(1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene

C25H24O — CID 132517967

IUPAC(1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
SMILESc1ccc([C@H]2c3ccccc3C[C@H]3CCO[C@@H](c4ccccc4)[C@@H]32)cc1
InChIInChI=1S/C25H24O/c1-3-9-18(10-4-1)23-22-14-8-7-13-20(22)17-21-15-16-26-25(24(21)23)19-11-5-2-6-12-19/h1-14,21,23-25H,15-17H2/t21-,23+,24+,25+/m1/s1
InChIKeyUPSRBFZWUGGNOE-VZVHPENPSA-N
MW340.47 g/mol
LogP5.77
Rot. Bonds2

About (1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene

(1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene (PubChem CID 132517967) has the molecular formula C25H24O and a molecular weight of 340.47 g/mol. Its IUPAC name is (1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene.

Molecular Properties

Compound Name(1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
PubChem CID132517967
Molecular FormulaC25H24O
Molecular Weight340.47 g/mol
Exact Mass340.18
IUPAC Name(1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
SMILESc1ccc([C@H]2c3ccccc3C[C@H]3CCO[C@@H](c4ccccc4)[C@@H]32)cc1
InChIInChI=1S/C25H24O/c1-3-9-18(10-4-1)23-22-14-8-7-13-20(22)17-21-15-16-26-25(24(21)23)19-11-5-2-6-12-19/h1-14,21,23-25H,15-17H2/t21-,23+,24+,25+/m1/s1
InChIKeyUPSRBFZWUGGNOE-VZVHPENPSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,4aS,10S,10aS)-1-(3,5-difluorophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
CID 132517954
(1R,4aS,10S,10aS)-1-(2-bromophenyl)-10-phenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
CID 132517956
(3R,4R)-3,4-diphenyl-3,4-dihydro-1H-isochromene
CID 11119699
(1S,4aR,8R,8aR)-1-(2-bromophenyl)-8-phenyl-1,3,4,4a,5,6,8,8a-octahydropyrano[3,4-c]pyran;(1R,4aS,8S,8aS)-1-(2-bromophenyl)-8-phenyl-1,3,4,4a,5,6,8,8a-octahydropyrano[3,4-c]pyran
CID 139191716
(3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione
CID 101045101
6-phenyl-4a,5,5a,6,11,11a,12,12a-octahydrotetracene
CID 166440831
1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone
CID 140986857
2-methyl-5,6-diphenyl-3,4,5,6-tetrahydro-1H-2-benzazocine
CID 4067062
1-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 18477073
3-bromo-4-methyl-2-phenyloxane
CID 154134533
2,3,4,4a,9,9a-hexahydro-1H-fluorene
CID 519137
(2R,3S)-2-phenyloxan-3-amine
CID 131044940

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene?
The IUPAC name of (1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene (CID 132517967) is (1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene.
What is the SMILES notation for (1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene?
The canonical SMILES for (1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene is c1ccc([C@H]2c3ccccc3C[C@H]3CCO[C@@H](c4ccccc4)[C@@H]32)cc1.
What is the InChIKey of (1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene?
The InChIKey is UPSRBFZWUGGNOE-VZVHPENPSA-N. The full InChI is InChI=1S/C25H24O/c1-3-9-18(10-4-1)23-22-14-8-7-13-20(22)17-21-15-16-26-25(24(21)23)19-11-5-2-6-12-19/h1-14,21,23-25H,15-17H2/t21-,23+,24+,25+/m1/s1.
What are the key properties of (1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene?
(1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene has a molecular weight of 340.47 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene is sourced from PubChem (CID 132517967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).