(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

C40H42Br2O4 — CID 139191716

IUPAC(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
SMILESBrc1ccccc1[C@@H]1OCC[C@@H]2CCO[C@H](c3ccccc3)[C@H]21.Brc1ccccc1[C@H]1OCC[C@H]2CCO[C@@H](c3ccccc3)[C@@H]21
InChIInChI=1S/2C20H21BrO2/c2*21-17-9-5-4-8-16(17)20-18-14(11-13-23-20)10-12-22-19(18)15-6-2-1-3-7-15/h2*1-9,14,18-20H,10-13H2/t2*14-,18-,19+,20-/m10/s1
InChIKeyRRYUHQXOWTUMST-JMCHBCJYSA-N
MW746.58 g/mol
LogP10.61
Rot. Bonds4

About (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

(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 (PubChem CID 139191716) has the molecular formula C40H42Br2O4 and a molecular weight of 746.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139191716
Molecular FormulaC40H42Br2O4
Molecular Weight746.58 g/mol
Exact Mass744.14
IUPAC Name(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
SMILESBrc1ccccc1[C@@H]1OCC[C@@H]2CCO[C@H](c3ccccc3)[C@H]21.Brc1ccccc1[C@H]1OCC[C@H]2CCO[C@@H](c3ccccc3)[C@@H]21
InChIInChI=1S/2C20H21BrO2/c2*21-17-9-5-4-8-16(17)20-18-14(11-13-23-20)10-12-22-19(18)15-6-2-1-3-7-15/h2*1-9,14,18-20H,10-13H2/t2*14-,18-,19+,20-/m10/s1
InChIKeyRRYUHQXOWTUMST-JMCHBCJYSA-N
XLogP10.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.58
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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(1R,4aS,10S,10aS)-1,10-diphenyl-3,4,4a,5,10,10a-hexahydro-1H-benzo[g]isochromene
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methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Brc1ccccc1[C@@H]1OCC[C@@H]2CCO[C@H](c3ccccc3)[C@H]21.Brc1ccccc1[C@H]1OCC[C@H]2CCO[C@@H](c3ccccc3)[C@@H]21.
What is the InChIKey of (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?
The InChIKey is RRYUHQXOWTUMST-JMCHBCJYSA-N. The full InChI is InChI=1S/2C20H21BrO2/c2*21-17-9-5-4-8-16(17)20-18-14(11-13-23-20)10-12-22-19(18)15-6-2-1-3-7-15/h2*1-9,14,18-20H,10-13H2/t2*14-,18-,19+,20-/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 746.58 g/mol, XLogP of 10.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139191716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).