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

C33H28Br2O7 — CID 162646036

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

(6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (PubChem CID 162646036) has the molecular formula C33H28Br2O7 and a molecular weight of 696.39 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-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-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
• PubChem CID: 162646036
• Molecular Formula: C33H28Br2O7
• Molecular Weight: 696.39 g/mol
• Exact Mass: 694.02
• IUPAC Name: (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
• SMILES: COc1ccc(/C=C/[C@@H]2c3c(OC)cc(O)c(Br)c3O[C@H]3c4c(OC)cc(O)c(Br)c4O[C@H](c4ccccc4)[C@@H]23)cc1
• InChI: InChI=1S/C33H28Br2O7/c1-38-19-12-9-17(10-13-19)11-14-20-25-23(39-2)15-21(36)28(34)32(25)42-31-26(20)30(18-7-5-4-6-8-18)41-33-27(31)24(40-3)16-22(37)29(33)35/h4-16,20,26,30-31,36-37H,1-3H3/b14-11+/t20-,26-,30-,31-/m1/s1
• InChIKey: DWRRDCJGBPAQEG-MHWPDBCOSA-N
• XLogP: 8.33
• TPSA: 86.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.39
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-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-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (CID 162646036) is (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-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-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-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-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol is COc1ccc(/C=C/[C@@H]2c3c(OC)cc(O)c(Br)c3O[C@H]3c4c(OC)cc(O)c(Br)c4O[C@H](c4ccccc4)[C@@H]23)cc1.

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

The InChIKey is DWRRDCJGBPAQEG-MHWPDBCOSA-N. The full InChI is InChI=1S/C33H28Br2O7/c1-38-19-12-9-17(10-13-19)11-14-20-25-23(39-2)15-21(36)28(34)32(25)42-31-26(20)30(18-7-5-4-6-8-18)41-33-27(31)24(40-3)16-22(37)29(33)35/h4-16,20,26,30-31,36-37H,1-3H3/b14-11+/t20-,26-,30-,31-/m1/s1.

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

(6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol has a molecular weight of 696.39 g/mol, XLogP of 8.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,6aR,7S,12aR)-4,11-dibromo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol is sourced from PubChem (CID 162646036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).