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

C32H26Br2O7 — CID 162660435

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

(6S,6aR,7S,12aR)-4,11-dibromo-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (PubChem CID 162660435) has the molecular formula C32H26Br2O7 and a molecular weight of 682.36 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-4,11-dibromo-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol.

Molecular Properties

• Compound Name: (6S,6aR,7S,12aR)-4,11-dibromo-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
• PubChem CID: 162660435
• Molecular Formula: C32H26Br2O7
• Molecular Weight: 682.36 g/mol
• Exact Mass: 680.00
• IUPAC Name: (6S,6aR,7S,12aR)-4,11-dibromo-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
• SMILES: COc1cc(O)c(Br)c2c1[C@@H](/C=C/c1ccc(O)cc1)[C@@H]1[C@@H](c3ccccc3)Oc3c(Br)c(O)cc(OC)c3[C@@H]1O2
• InChI: InChI=1S/C32H26Br2O7/c1-38-22-14-20(36)27(33)31-24(22)19(13-10-16-8-11-18(35)12-9-16)25-29(17-6-4-3-5-7-17)40-32-26(30(25)41-31)23(39-2)15-21(37)28(32)34/h3-15,19,25,29-30,35-37H,1-2H3/b13-10+/t19-,25-,29-,30-/m1/s1
• InChIKey: SBEDMKGZHCUBMD-CVWGDGNMSA-N
• XLogP: 8.03
• TPSA: 97.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.36
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6S,6aR,7S,12aR)-4,11-dibromo-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (CID 162660435) is (6S,6aR,7S,12aR)-4,11-dibromo-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-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-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol?

The canonical SMILES for (6S,6aR,7S,12aR)-4,11-dibromo-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol is COc1cc(O)c(Br)c2c1[C@@H](/C=C/c1ccc(O)cc1)[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-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol?

The InChIKey is SBEDMKGZHCUBMD-CVWGDGNMSA-N. The full InChI is InChI=1S/C32H26Br2O7/c1-38-22-14-20(36)27(33)31-24(22)19(13-10-16-8-11-18(35)12-9-16)25-29(17-6-4-3-5-7-17)40-32-26(30(25)41-31)23(39-2)15-21(37)28(32)34/h3-15,19,25,29-30,35-37H,1-2H3/b13-10+/t19-,25-,29-,30-/m1/s1.

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

(6S,6aR,7S,12aR)-4,11-dibromo-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol has a molecular weight of 682.36 g/mol, XLogP of 8.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,6aR,7S,12aR)-4,11-dibromo-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol is sourced from PubChem (CID 162660435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).