(5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene

C32H26Br2O4 — CID 57396904

IUPAC(5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene
SMILESCOc1ccc2c(c1)C[C@@H]1[C@H](/C=C/c3ccc(Br)cc3)c3cc(OC)ccc3O[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C32H26Br2O4/c1-35-25-12-15-30-21(17-25)18-29-27(14-5-20-3-8-23(33)9-4-20)28-19-26(36-2)13-16-31(28)38-32(29,37-30)22-6-10-24(34)11-7-22/h3-17,19,27,29H,18H2,1-2H3/b14-5+/t27-,29-,32+/m1/s1
InChIKeyGSNFRUFVQORWCH-OHBAWWQNSA-N
MW634.36 g/mol
LogP8.52
Rot. Bonds5

About (5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene

(5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene (PubChem CID 57396904) has the molecular formula C32H26Br2O4 and a molecular weight of 634.36 g/mol. Its IUPAC name is (5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene.

Molecular Properties

Compound Name(5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene
PubChem CID57396904
Molecular FormulaC32H26Br2O4
Molecular Weight634.36 g/mol
Exact Mass632.02
IUPAC Name(5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene
SMILESCOc1ccc2c(c1)C[C@@H]1[C@H](/C=C/c3ccc(Br)cc3)c3cc(OC)ccc3O[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C32H26Br2O4/c1-35-25-12-15-30-21(17-25)18-29-27(14-5-20-3-8-23(33)9-4-20)28-19-26(36-2)13-16-31(28)38-32(29,37-30)22-6-10-24(34)11-7-22/h3-17,19,27,29H,18H2,1-2H3/b14-5+/t27-,29-,32+/m1/s1
InChIKeyGSNFRUFVQORWCH-OHBAWWQNSA-N
XLogP8.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.36
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene with MolForge

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Related Compounds

(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
(5aR,11aR,12S)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
CID 57391665
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CID 164609320
(2S,3R)-3-(4-bromophenyl)-5-methoxy-2-phenyl-2,3-dihydro-1-benzofuran
CID 164618468
(5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-1,10-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene
CID 57402120
(5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
CID 57403878
(5aR,11aR)-2,9-dimethoxy-5a-phenyl-12-[(E)-styryl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
CID 71593502
(5aR,11aR)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)vinyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene
CID 71593503
(5aR,11aR)-2,9-dimethoxy-5a-(p-tolyl)-12-[(E)-2-(p-tolyl)vinyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
CID 71593517
(5aR,11aR)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)vinyl]-1,10-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene
CID 71593521
4-Bromo-1-[4-[3-[4-bromo-2-(difluoromethoxy)phenyl]-1-(3-phenoxyphenyl)butoxy]-4-(3-phenoxyphenyl)butan-2-yl]-2-(difluoromethoxy)benzene
CID 140967129
(1S,4R)-1,4-bis(4-bromophenyl)-5,8-dimethoxy-1,4-dihydronaphthalene
CID 102127669

Frequently Asked Questions

What is the IUPAC name of (5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
The IUPAC name of (5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene (CID 57396904) is (5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene.
What is the SMILES notation for (5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
The canonical SMILES for (5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene is COc1ccc2c(c1)C[C@@H]1[C@H](/C=C/c3ccc(Br)cc3)c3cc(OC)ccc3O[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
The InChIKey is GSNFRUFVQORWCH-OHBAWWQNSA-N. The full InChI is InChI=1S/C32H26Br2O4/c1-35-25-12-15-30-21(17-25)18-29-27(14-5-20-3-8-23(33)9-4-20)28-19-26(36-2)13-16-31(28)38-32(29,37-30)22-6-10-24(34)11-7-22/h3-17,19,27,29H,18H2,1-2H3/b14-5+/t27-,29-,32+/m1/s1.
What are the key properties of (5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
(5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene has a molecular weight of 634.36 g/mol, XLogP of 8.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-2,9-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene is sourced from PubChem (CID 57396904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).