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

C32H27IO6 — CID 162650022

IUPAC(6S,6aR,7S,12aR)-11-iodo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
SMILESCOc1cc(O)c(I)c2c1[C@@H](/C=C/c1ccccc1)[C@@H]1[C@@H](c3ccccc3)Oc3cc(O)cc(OC)c3[C@@H]1O2
InChIInChI=1S/C32H27IO6/c1-36-23-15-20(34)16-25-28(23)31-27(30(38-25)19-11-7-4-8-12-19)21(14-13-18-9-5-3-6-10-18)26-24(37-2)17-22(35)29(33)32(26)39-31/h3-17,21,27,30-31,34-35H,1-2H3/b14-13+/t21-,27-,30-,31-/m1/s1
InChIKeyOOEDMHZBNCISDK-MNRWYXMNSA-N
MW634.47 g/mol
LogP7.40
Rot. Bonds5

About (6S,6aR,7S,12aR)-11-iodo-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)-11-iodo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (PubChem CID 162650022) has the molecular formula C32H27IO6 and a molecular weight of 634.47 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-11-iodo-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)-11-iodo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
PubChem CID162650022
Molecular FormulaC32H27IO6
Molecular Weight634.47 g/mol
Exact Mass634.09
IUPAC Name(6S,6aR,7S,12aR)-11-iodo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
SMILESCOc1cc(O)c(I)c2c1[C@@H](/C=C/c1ccccc1)[C@@H]1[C@@H](c3ccccc3)Oc3cc(O)cc(OC)c3[C@@H]1O2
InChIInChI=1S/C32H27IO6/c1-36-23-15-20(34)16-25-28(23)31-27(30(38-25)19-11-7-4-8-12-19)21(14-13-18-9-5-3-6-10-18)26-24(37-2)17-22(35)29(33)32(26)39-31/h3-17,21,27,30-31,34-35H,1-2H3/b14-13+/t21-,27-,30-,31-/m1/s1
InChIKeyOOEDMHZBNCISDK-MNRWYXMNSA-N
XLogP7.40
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.47
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S,6aR,7S,12aR)-11-iodo-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)-11-iodo-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)-11-iodo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (CID 162650022) is (6S,6aR,7S,12aR)-11-iodo-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)-11-iodo-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)-11-iodo-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(I)c2c1[C@@H](/C=C/c1ccccc1)[C@@H]1[C@@H](c3ccccc3)Oc3cc(O)cc(OC)c3[C@@H]1O2.
What is the InChIKey of (6S,6aR,7S,12aR)-11-iodo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol?
The InChIKey is OOEDMHZBNCISDK-MNRWYXMNSA-N. The full InChI is InChI=1S/C32H27IO6/c1-36-23-15-20(34)16-25-28(23)31-27(30(38-25)19-11-7-4-8-12-19)21(14-13-18-9-5-3-6-10-18)26-24(37-2)17-22(35)29(33)32(26)39-31/h3-17,21,27,30-31,34-35H,1-2H3/b14-13+/t21-,27-,30-,31-/m1/s1.
What are the key properties of (6S,6aR,7S,12aR)-11-iodo-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)-11-iodo-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 634.47 g/mol, XLogP of 7.40, 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)-11-iodo-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 162650022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).