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

C32H26I2O7 — CID 162655879

IUPAC(6S,6aR,7S,12aR)-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-4,11-diiodo-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
SMILESCOc1cc(O)c(I)c2c1[C@@H](/C=C/c1ccc(O)cc1)[C@@H]1[C@@H](c3ccccc3)Oc3c(I)c(O)cc(OC)c3[C@@H]1O2
InChIInChI=1S/C32H26I2O7/c1-38-22-14-20(36)27(33)31-24(22)19(13-10-16-8-11-18(35)12-9-16)25-29(17-6-4-3-5-7-17)40-32-26(30(25)41-31)23(39-2)15-21(37)28(32)34/h3-15,19,25,29-30,35-37H,1-2H3/b13-10+/t19-,25-,29-,30-/m1/s1
InChIKeyQBUWRUWXNWNLLJ-CVWGDGNMSA-N
MW776.36 g/mol
LogP7.71
Rot. Bonds5

About (6S,6aR,7S,12aR)-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-4,11-diiodo-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]-4,11-diiodo-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (PubChem CID 162655879) has the molecular formula C32H26I2O7 and a molecular weight of 776.36 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-4,11-diiodo-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]-4,11-diiodo-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
PubChem CID162655879
Molecular FormulaC32H26I2O7
Molecular Weight776.36 g/mol
Exact Mass775.98
IUPAC Name(6S,6aR,7S,12aR)-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-4,11-diiodo-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
SMILESCOc1cc(O)c(I)c2c1[C@@H](/C=C/c1ccc(O)cc1)[C@@H]1[C@@H](c3ccccc3)Oc3c(I)c(O)cc(OC)c3[C@@H]1O2
InChIInChI=1S/C32H26I2O7/c1-38-22-14-20(36)27(33)31-24(22)19(13-10-16-8-11-18(35)12-9-16)25-29(17-6-4-3-5-7-17)40-32-26(30(25)41-31)23(39-2)15-21(37)28(32)34/h3-15,19,25,29-30,35-37H,1-2H3/b13-10+/t19-,25-,29-,30-/m1/s1
InChIKeyQBUWRUWXNWNLLJ-CVWGDGNMSA-N
XLogP7.71
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.36
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,7S,12aR)-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-4,11-diiodo-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]-4,11-diiodo-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (CID 162655879) is (6S,6aR,7S,12aR)-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-4,11-diiodo-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]-4,11-diiodo-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]-4,11-diiodo-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol is COc1cc(O)c(I)c2c1[C@@H](/C=C/c1ccc(O)cc1)[C@@H]1[C@@H](c3ccccc3)Oc3c(I)c(O)cc(OC)c3[C@@H]1O2.
What is the InChIKey of (6S,6aR,7S,12aR)-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-4,11-diiodo-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol?
The InChIKey is QBUWRUWXNWNLLJ-CVWGDGNMSA-N. The full InChI is InChI=1S/C32H26I2O7/c1-38-22-14-20(36)27(33)31-24(22)19(13-10-16-8-11-18(35)12-9-16)25-29(17-6-4-3-5-7-17)40-32-26(30(25)41-31)23(39-2)15-21(37)28(32)34/h3-15,19,25,29-30,35-37H,1-2H3/b13-10+/t19-,25-,29-,30-/m1/s1.
What are the key properties of (6S,6aR,7S,12aR)-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-4,11-diiodo-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]-4,11-diiodo-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol has a molecular weight of 776.36 g/mol, XLogP of 7.71, 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]-4,11-diiodo-1,8-dimethoxy-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol is sourced from PubChem (CID 162655879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).