(6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol

C32H26Br2O6 — CID 162653240

About (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol

(6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (PubChem CID 162653240) has the molecular formula C32H26Br2O6 and a molecular weight of 666.36 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol.

Molecular Properties

• Compound Name: (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
• PubChem CID: 162653240
• Molecular Formula: C32H26Br2O6
• Molecular Weight: 666.36 g/mol
• Exact Mass: 664.01
• IUPAC Name: (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
• SMILES: COc1cc(O)c(Br)c2c1[C@@H](/C=C/c1ccccc1)[C@@H]1[C@@H](c3ccccc3)Oc3c(Br)c(O)cc(OC)c3[C@@H]1O2
• InChI: InChI=1S/C32H26Br2O6/c1-37-22-15-20(35)27(33)31-24(22)19(14-13-17-9-5-3-6-10-17)25-29(18-11-7-4-8-12-18)39-32-26(30(25)40-31)23(38-2)16-21(36)28(32)34/h3-16,19,25,29-30,35-36H,1-2H3/b14-13+/t19-,25-,29-,30-/m1/s1
• InChIKey: BKCYGMJNLBJEHP-QULHXQEMSA-N
• XLogP: 8.32
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.36
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol?

The IUPAC name of (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (CID 162653240) is (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol.

What is the SMILES notation for (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol?

The canonical SMILES for (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol is COc1cc(O)c(Br)c2c1[C@@H](/C=C/c1ccccc1)[C@@H]1[C@@H](c3ccccc3)Oc3c(Br)c(O)cc(OC)c3[C@@H]1O2.

What is the InChIKey of (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol?

The InChIKey is BKCYGMJNLBJEHP-QULHXQEMSA-N. The full InChI is InChI=1S/C32H26Br2O6/c1-37-22-15-20(35)27(33)31-24(22)19(14-13-17-9-5-3-6-10-17)25-29(18-11-7-4-8-12-18)39-32-26(30(25)40-31)23(38-2)16-21(36)28(32)34/h3-16,19,25,29-30,35-36H,1-2H3/b14-13+/t19-,25-,29-,30-/m1/s1.

What are the key properties of (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol?

(6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol has a molecular weight of 666.36 g/mol, XLogP of 8.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol is sourced from PubChem (CID 162653240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).