(6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene

C36H34Br2O8 — CID 56683109

IUPAC(6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene
SMILESCOc1cc(OC)c2c(c1OC)O[C@H]1c3c(OC)cc(OC)c(OC)c3O[C@H](c3ccc(Br)cc3)[C@H]1[C@@H]2/C=C/c1ccc(Br)cc1
InChIInChI=1S/C36H34Br2O8/c1-39-24-17-26(41-3)32(43-5)35-28(24)23(16-9-19-7-12-21(37)13-8-19)29-31(20-10-14-22(38)15-11-20)45-36-30(34(29)46-35)25(40-2)18-27(42-4)33(36)44-6/h7-18,23,29,31,34H,1-6H3/b16-9+/t23-,29-,31-,34-/m1/s1
InChIKeyJHHTXNAPQGAXQY-BYNGPHSQSA-N
MW754.47 g/mol
LogP8.94
Rot. Bonds9

About (6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene

(6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene (PubChem CID 56683109) has the molecular formula C36H34Br2O8 and a molecular weight of 754.47 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene.

Molecular Properties

Compound Name(6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene
PubChem CID56683109
Molecular FormulaC36H34Br2O8
Molecular Weight754.47 g/mol
Exact Mass752.06
IUPAC Name(6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene
SMILESCOc1cc(OC)c2c(c1OC)O[C@H]1c3c(OC)cc(OC)c(OC)c3O[C@H](c3ccc(Br)cc3)[C@H]1[C@@H]2/C=C/c1ccc(Br)cc1
InChIInChI=1S/C36H34Br2O8/c1-39-24-17-26(41-3)32(43-5)35-28(24)23(16-9-19-7-12-21(37)13-8-19)29-31(20-10-14-22(38)15-11-20)45-36-30(34(29)46-35)25(40-2)18-27(42-4)33(36)44-6/h7-18,23,29,31,34H,1-6H3/b16-9+/t23-,29-,31-,34-/m1/s1
InChIKeyJHHTXNAPQGAXQY-BYNGPHSQSA-N
XLogP8.94
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.47
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene?
The IUPAC name of (6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene (CID 56683109) is (6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene.
What is the SMILES notation for (6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene?
The canonical SMILES for (6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene is COc1cc(OC)c2c(c1OC)O[C@H]1c3c(OC)cc(OC)c(OC)c3O[C@H](c3ccc(Br)cc3)[C@H]1[C@@H]2/C=C/c1ccc(Br)cc1.
What is the InChIKey of (6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene?
The InChIKey is JHHTXNAPQGAXQY-BYNGPHSQSA-N. The full InChI is InChI=1S/C36H34Br2O8/c1-39-24-17-26(41-3)32(43-5)35-28(24)23(16-9-19-7-12-21(37)13-8-19)29-31(20-10-14-22(38)15-11-20)45-36-30(34(29)46-35)25(40-2)18-27(42-4)33(36)44-6/h7-18,23,29,31,34H,1-6H3/b16-9+/t23-,29-,31-,34-/m1/s1.
What are the key properties of (6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene?
(6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene has a molecular weight of 754.47 g/mol, XLogP of 8.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,7S,12aR)-6-(4-bromophenyl)-7-[(E)-2-(4-bromophenyl)ethenyl]-1,3,4,8,10,11-hexamethoxy-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene is sourced from PubChem (CID 56683109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).