(5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-1,10-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene

C32H26Br2O4 — CID 57402120

IUPAC(5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-1,10-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene
SMILESCOc1cccc2c1C[C@@H]1[C@H](/C=C/c3ccc(Br)cc3)c3c(OC)cccc3O[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C32H26Br2O4/c1-35-27-5-3-6-28-25(27)19-26-24(18-11-20-9-14-22(33)15-10-20)31-29(36-2)7-4-8-30(31)38-32(26,37-28)21-12-16-23(34)17-13-21/h3-18,24,26H,19H2,1-2H3/b18-11+/t24-,26+,32-/m0/s1
InChIKeyHGZVJZDYXJVECY-GSSZGTJTSA-N
MW634.36 g/mol
LogP8.52
Rot. Bonds5

About (5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-1,10-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene

(5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-1,10-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene (PubChem CID 57402120) 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]-1,10-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]-1,10-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene
PubChem CID57402120
Molecular FormulaC32H26Br2O4
Molecular Weight634.36 g/mol
Exact Mass632.02
IUPAC Name(5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-1,10-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene
SMILESCOc1cccc2c1C[C@@H]1[C@H](/C=C/c3ccc(Br)cc3)c3c(OC)cccc3O[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C32H26Br2O4/c1-35-27-5-3-6-28-25(27)19-26-24(18-11-20-9-14-22(33)15-10-20)31-29(36-2)7-4-8-30(31)38-32(26,37-28)21-12-16-23(34)17-13-21/h3-18,24,26H,19H2,1-2H3/b18-11+/t24-,26+,32-/m0/s1
InChIKeyHGZVJZDYXJVECY-GSSZGTJTSA-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]-1,10-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-1,10-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]-1,10-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene (CID 57402120) is (5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-1,10-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]-1,10-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]-1,10-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene is COc1cccc2c1C[C@@H]1[C@H](/C=C/c3ccc(Br)cc3)c3c(OC)cccc3O[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-1,10-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
The InChIKey is HGZVJZDYXJVECY-GSSZGTJTSA-N. The full InChI is InChI=1S/C32H26Br2O4/c1-35-27-5-3-6-28-25(27)19-26-24(18-11-20-9-14-22(33)15-10-20)31-29(36-2)7-4-8-30(31)38-32(26,37-28)21-12-16-23(34)17-13-21/h3-18,24,26H,19H2,1-2H3/b18-11+/t24-,26+,32-/m0/s1.
What are the key properties of (5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-1,10-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
(5aR,11aR,12S)-5a-(4-bromophenyl)-12-[(E)-2-(4-bromophenyl)ethenyl]-1,10-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]-1,10-dimethoxy-11a,12-dihydro-11H-chromeno[2,3-b]chromene is sourced from PubChem (CID 57402120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).