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

C32H28O7 — CID 90682493

IUPAC(6S,6aR,7S,12aR)-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)cc2c1[C@@H](/C=C/c1ccc(O)cc1)[C@@H]1[C@@H](c3ccccc3)Oc3cc(O)cc(OC)c3[C@@H]1O2
InChIInChI=1S/C32H28O7/c1-36-24-14-21(34)16-26-28(24)23(13-10-18-8-11-20(33)12-9-18)29-31(19-6-4-3-5-7-19)38-27-17-22(35)15-25(37-2)30(27)32(29)39-26/h3-17,23,29,31-35H,1-2H3/b13-10+/t23-,29-,31-,32-/m1/s1
InChIKeyKRDJMIGLRVHACC-OFYRFEPDSA-N
MW524.57 g/mol
LogP6.50
Rot. Bonds5

About (6S,6aR,7S,12aR)-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)-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 90682493) has the molecular formula C32H28O7 and a molecular weight of 524.57 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-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)-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
PubChem CID90682493
Molecular FormulaC32H28O7
Molecular Weight524.57 g/mol
Exact Mass524.18
IUPAC Name(6S,6aR,7S,12aR)-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)cc2c1[C@@H](/C=C/c1ccc(O)cc1)[C@@H]1[C@@H](c3ccccc3)Oc3cc(O)cc(OC)c3[C@@H]1O2
InChIInChI=1S/C32H28O7/c1-36-24-14-21(34)16-26-28(24)23(13-10-18-8-11-20(33)12-9-18)29-31(19-6-4-3-5-7-19)38-27-17-22(35)15-25(37-2)30(27)32(29)39-26/h3-17,23,29,31-35H,1-2H3/b13-10+/t23-,29-,31-,32-/m1/s1
InChIKeyKRDJMIGLRVHACC-OFYRFEPDSA-N
XLogP6.50
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6S,6aR,7S,12aR)-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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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,7S,12aR)-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)-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (CID 90682493) is (6S,6aR,7S,12aR)-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)-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)-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)cc2c1[C@@H](/C=C/c1ccc(O)cc1)[C@@H]1[C@@H](c3ccccc3)Oc3cc(O)cc(OC)c3[C@@H]1O2.
What is the InChIKey of (6S,6aR,7S,12aR)-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 KRDJMIGLRVHACC-OFYRFEPDSA-N. The full InChI is InChI=1S/C32H28O7/c1-36-24-14-21(34)16-26-28(24)23(13-10-18-8-11-20(33)12-9-18)29-31(19-6-4-3-5-7-19)38-27-17-22(35)15-25(37-2)30(27)32(29)39-26/h3-17,23,29,31-35H,1-2H3/b13-10+/t23-,29-,31-,32-/m1/s1.
What are the key properties of (6S,6aR,7S,12aR)-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)-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 524.57 g/mol, XLogP of 6.50, 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)-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 90682493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).