(6S,6aR,7S,12aR)-4,9,11-tribromo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol

C33H27Br3O7 — CID 162662431

IUPAC(6S,6aR,7S,12aR)-4,9,11-tribromo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
SMILESCOc1ccc(/C=C/[C@@H]2c3c(OC)c(Br)c(O)c(Br)c3O[C@H]3c4c(OC)cc(O)c(Br)c4O[C@H](c4ccccc4)[C@@H]23)cc1
InChIInChI=1S/C33H27Br3O7/c1-39-18-12-9-16(10-13-18)11-14-19-22-29(17-7-5-4-6-8-17)42-33-24(21(40-2)15-20(37)25(33)34)30(22)43-32-23(19)31(41-3)26(35)28(38)27(32)36/h4-15,19,22,29-30,37-38H,1-3H3/b14-11+/t19-,22+,29+,30+/m0/s1
InChIKeyOGVFVVIAIIBYCY-DTYUNEHFSA-N
MW775.28 g/mol
LogP9.09
Rot. Bonds6

About (6S,6aR,7S,12aR)-4,9,11-tribromo-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)-4,9,11-tribromo-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 162662431) has the molecular formula C33H27Br3O7 and a molecular weight of 775.28 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-4,9,11-tribromo-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)-4,9,11-tribromo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
PubChem CID162662431
Molecular FormulaC33H27Br3O7
Molecular Weight775.28 g/mol
Exact Mass771.93
IUPAC Name(6S,6aR,7S,12aR)-4,9,11-tribromo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
SMILESCOc1ccc(/C=C/[C@@H]2c3c(OC)c(Br)c(O)c(Br)c3O[C@H]3c4c(OC)cc(O)c(Br)c4O[C@H](c4ccccc4)[C@@H]23)cc1
InChIInChI=1S/C33H27Br3O7/c1-39-18-12-9-16(10-13-18)11-14-19-22-29(17-7-5-4-6-8-17)42-33-24(21(40-2)15-20(37)25(33)34)30(22)43-32-23(19)31(41-3)26(35)28(38)27(32)36/h4-15,19,22,29-30,37-38H,1-3H3/b14-11+/t19-,22+,29+,30+/m0/s1
InChIKeyOGVFVVIAIIBYCY-DTYUNEHFSA-N
XLogP9.09
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.28
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,6aR,7S,12aR)-4,9,11-tribromo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,7S,12aR)-4,9,11-tribromo-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)-4,9,11-tribromo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (CID 162662431) is (6S,6aR,7S,12aR)-4,9,11-tribromo-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)-4,9,11-tribromo-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)-4,9,11-tribromo-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)c(Br)c(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)-4,9,11-tribromo-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 OGVFVVIAIIBYCY-DTYUNEHFSA-N. The full InChI is InChI=1S/C33H27Br3O7/c1-39-18-12-9-16(10-13-18)11-14-19-22-29(17-7-5-4-6-8-17)42-33-24(21(40-2)15-20(37)25(33)34)30(22)43-32-23(19)31(41-3)26(35)28(38)27(32)36/h4-15,19,22,29-30,37-38H,1-3H3/b14-11+/t19-,22+,29+,30+/m0/s1.
What are the key properties of (6S,6aR,7S,12aR)-4,9,11-tribromo-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)-4,9,11-tribromo-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 775.28 g/mol, XLogP of 9.09, 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)-4,9,11-tribromo-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 162662431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).