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

C32H25Br3O7 — CID 162654594

IUPAC(6S,6aR,7S,12aR)-4,9,11-tribromo-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-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/c3ccc(O)cc3)[C@@H]1[C@@H](c1ccccc1)O2
InChIInChI=1S/C32H25Br3O7/c1-39-20-14-19(37)24(33)32-23(20)29-21(28(41-32)16-6-4-3-5-7-16)18(13-10-15-8-11-17(36)12-9-15)22-30(40-2)25(34)27(38)26(35)31(22)42-29/h3-14,18,21,28-29,36-38H,1-2H3/b13-10+/t18-,21+,28+,29+/m0/s1
InChIKeyJPXAHKARRJSIRA-FSGIRCEXSA-N
MW761.26 g/mol
LogP8.79
Rot. Bonds5

About (6S,6aR,7S,12aR)-4,9,11-tribromo-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)-4,9,11-tribromo-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 162654594) has the molecular formula C32H25Br3O7 and a molecular weight of 761.26 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-4,9,11-tribromo-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)-4,9,11-tribromo-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
PubChem CID162654594
Molecular FormulaC32H25Br3O7
Molecular Weight761.26 g/mol
Exact Mass757.92
IUPAC Name(6S,6aR,7S,12aR)-4,9,11-tribromo-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-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/c3ccc(O)cc3)[C@@H]1[C@@H](c1ccccc1)O2
InChIInChI=1S/C32H25Br3O7/c1-39-20-14-19(37)24(33)32-23(20)29-21(28(41-32)16-6-4-3-5-7-16)18(13-10-15-8-11-17(36)12-9-15)22-30(40-2)25(34)27(38)26(35)31(22)42-29/h3-14,18,21,28-29,36-38H,1-2H3/b13-10+/t18-,21+,28+,29+/m0/s1
InChIKeyJPXAHKARRJSIRA-FSGIRCEXSA-N
XLogP8.79
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.26
LogP ≤ 58.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

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CID 162646036
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CID 162650022
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CID 162652501
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CID 162662431
CID 162662431

Frequently Asked Questions

What is the IUPAC name of (6S,6aR,7S,12aR)-4,9,11-tribromo-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)-4,9,11-tribromo-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (CID 162654594) is (6S,6aR,7S,12aR)-4,9,11-tribromo-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)-4,9,11-tribromo-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)-4,9,11-tribromo-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]1Oc3c(Br)c(O)c(Br)c(OC)c3[C@@H](/C=C/c3ccc(O)cc3)[C@@H]1[C@@H](c1ccccc1)O2.
What is the InChIKey of (6S,6aR,7S,12aR)-4,9,11-tribromo-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 JPXAHKARRJSIRA-FSGIRCEXSA-N. The full InChI is InChI=1S/C32H25Br3O7/c1-39-20-14-19(37)24(33)32-23(20)29-21(28(41-32)16-6-4-3-5-7-16)18(13-10-15-8-11-17(36)12-9-15)22-30(40-2)25(34)27(38)26(35)31(22)42-29/h3-14,18,21,28-29,36-38H,1-2H3/b13-10+/t18-,21+,28+,29+/m0/s1.
What are the key properties of (6S,6aR,7S,12aR)-4,9,11-tribromo-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)-4,9,11-tribromo-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 761.26 g/mol, XLogP of 8.79, 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)-4,9,11-tribromo-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 162654594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).