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

C32H25Br3O6 — CID 162664199

IUPAC(6S,6aR,7S,12aR)-4,9,11-tribromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
SMILESCOc1cc(O)c(Br)c2c1[C@@H]1Oc3c(Br)c(O)c(Br)c(OC)c3[C@@H](/C=C/c3ccccc3)[C@@H]1[C@@H](c1ccccc1)O2
InChIInChI=1S/C32H25Br3O6/c1-38-20-15-19(36)24(33)32-23(20)29-21(28(40-32)17-11-7-4-8-12-17)18(14-13-16-9-5-3-6-10-16)22-30(39-2)25(34)27(37)26(35)31(22)41-29/h3-15,18,21,28-29,36-37H,1-2H3/b14-13+/t18-,21+,28+,29+/m0/s1
InChIKeyBSFKXCAORGJGJP-ZVLMMUCPSA-N
MW745.26 g/mol
LogP9.08
Rot. Bonds5

About (6S,6aR,7S,12aR)-4,9,11-tribromo-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)-4,9,11-tribromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (PubChem CID 162664199) has the molecular formula C32H25Br3O6 and a molecular weight of 745.26 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-4,9,11-tribromo-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)-4,9,11-tribromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
PubChem CID162664199
Molecular FormulaC32H25Br3O6
Molecular Weight745.26 g/mol
Exact Mass741.92
IUPAC Name(6S,6aR,7S,12aR)-4,9,11-tribromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
SMILESCOc1cc(O)c(Br)c2c1[C@@H]1Oc3c(Br)c(O)c(Br)c(OC)c3[C@@H](/C=C/c3ccccc3)[C@@H]1[C@@H](c1ccccc1)O2
InChIInChI=1S/C32H25Br3O6/c1-38-20-15-19(36)24(33)32-23(20)29-21(28(40-32)17-11-7-4-8-12-17)18(14-13-16-9-5-3-6-10-16)22-30(39-2)25(34)27(37)26(35)31(22)41-29/h3-15,18,21,28-29,36-37H,1-2H3/b14-13+/t18-,21+,28+,29+/m0/s1
InChIKeyBSFKXCAORGJGJP-ZVLMMUCPSA-N
XLogP9.08
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.26
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,6aR,7S,12aR)-4,9,11-tribromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-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-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)-4,9,11-tribromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (CID 162664199) is (6S,6aR,7S,12aR)-4,9,11-tribromo-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)-4,9,11-tribromo-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)-4,9,11-tribromo-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]1Oc3c(Br)c(O)c(Br)c(OC)c3[C@@H](/C=C/c3ccccc3)[C@@H]1[C@@H](c1ccccc1)O2.
What is the InChIKey of (6S,6aR,7S,12aR)-4,9,11-tribromo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol?
The InChIKey is BSFKXCAORGJGJP-ZVLMMUCPSA-N. The full InChI is InChI=1S/C32H25Br3O6/c1-38-20-15-19(36)24(33)32-23(20)29-21(28(40-32)17-11-7-4-8-12-17)18(14-13-16-9-5-3-6-10-16)22-30(39-2)25(34)27(37)26(35)31(22)41-29/h3-15,18,21,28-29,36-37H,1-2H3/b14-13+/t18-,21+,28+,29+/m0/s1.
What are the key properties of (6S,6aR,7S,12aR)-4,9,11-tribromo-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)-4,9,11-tribromo-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 745.26 g/mol, XLogP of 9.08, 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)-4,9,11-tribromo-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 162664199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).