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

C32H26I2O6 — CID 162657099

IUPAC(6S,6aR,7S,12aR)-4,11-diiodo-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)Oc3c(I)c(O)cc(OC)c3[C@@H]1O2
InChIInChI=1S/C32H26I2O6/c1-37-22-15-20(35)27(33)31-24(22)19(14-13-17-9-5-3-6-10-17)25-29(18-11-7-4-8-12-18)39-32-26(30(25)40-31)23(38-2)16-21(36)28(32)34/h3-16,19,25,29-30,35-36H,1-2H3/b14-13+/t19-,25-,29-,30-/m1/s1
InChIKeyCDOSYWRALUUHGJ-QULHXQEMSA-N
MW760.36 g/mol
LogP8.00
Rot. Bonds5

About (6S,6aR,7S,12aR)-4,11-diiodo-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)-4,11-diiodo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (PubChem CID 162657099) has the molecular formula C32H26I2O6 and a molecular weight of 760.36 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-4,11-diiodo-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)-4,11-diiodo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
PubChem CID162657099
Molecular FormulaC32H26I2O6
Molecular Weight760.36 g/mol
Exact Mass759.98
IUPAC Name(6S,6aR,7S,12aR)-4,11-diiodo-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)Oc3c(I)c(O)cc(OC)c3[C@@H]1O2
InChIInChI=1S/C32H26I2O6/c1-37-22-15-20(35)27(33)31-24(22)19(14-13-17-9-5-3-6-10-17)25-29(18-11-7-4-8-12-18)39-32-26(30(25)40-31)23(38-2)16-21(36)28(32)34/h3-16,19,25,29-30,35-36H,1-2H3/b14-13+/t19-,25-,29-,30-/m1/s1
InChIKeyCDOSYWRALUUHGJ-QULHXQEMSA-N
XLogP8.00
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.36
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S,6aR,7S,12aR)-4,11-diiodo-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)-4,11-diiodo-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)-4,11-diiodo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (CID 162657099) is (6S,6aR,7S,12aR)-4,11-diiodo-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)-4,11-diiodo-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)-4,11-diiodo-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)Oc3c(I)c(O)cc(OC)c3[C@@H]1O2.
What is the InChIKey of (6S,6aR,7S,12aR)-4,11-diiodo-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol?
The InChIKey is CDOSYWRALUUHGJ-QULHXQEMSA-N. The full InChI is InChI=1S/C32H26I2O6/c1-37-22-15-20(35)27(33)31-24(22)19(14-13-17-9-5-3-6-10-17)25-29(18-11-7-4-8-12-18)39-32-26(30(25)40-31)23(38-2)16-21(36)28(32)34/h3-16,19,25,29-30,35-36H,1-2H3/b14-13+/t19-,25-,29-,30-/m1/s1.
What are the key properties of (6S,6aR,7S,12aR)-4,11-diiodo-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)-4,11-diiodo-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 760.36 g/mol, XLogP of 8.00, 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)-4,11-diiodo-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 162657099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).