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

C33H29IO7 — CID 162652501

IUPAC(6S,6aR,7S,12aR)-4-iodo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
SMILESCOc1ccc(/C=C/[C@@H]2c3c(OC)cc(O)cc3O[C@H]3c4c(OC)cc(O)c(I)c4O[C@H](c4ccccc4)[C@@H]23)cc1
InChIInChI=1S/C33H29IO7/c1-37-21-12-9-18(10-13-21)11-14-22-27-24(38-2)15-20(35)16-26(27)40-32-28(22)31(19-7-5-4-6-8-19)41-33-29(32)25(39-3)17-23(36)30(33)34/h4-17,22,28,31-32,35-36H,1-3H3/b14-11+/t22-,28-,31-,32-/m1/s1
InChIKeyOYZCNCYPIGMLIH-LVGFTMSDSA-N
MW664.49 g/mol
LogP7.41
Rot. Bonds6

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

(6S,6aR,7S,12aR)-4-iodo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (PubChem CID 162652501) has the molecular formula C33H29IO7 and a molecular weight of 664.49 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-4-iodo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol.

Molecular Properties

Compound Name(6S,6aR,7S,12aR)-4-iodo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
PubChem CID162652501
Molecular FormulaC33H29IO7
Molecular Weight664.49 g/mol
Exact Mass664.10
IUPAC Name(6S,6aR,7S,12aR)-4-iodo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
SMILESCOc1ccc(/C=C/[C@@H]2c3c(OC)cc(O)cc3O[C@H]3c4c(OC)cc(O)c(I)c4O[C@H](c4ccccc4)[C@@H]23)cc1
InChIInChI=1S/C33H29IO7/c1-37-21-12-9-18(10-13-21)11-14-22-27-24(38-2)15-20(35)16-26(27)40-32-28(22)31(19-7-5-4-6-8-19)41-33-29(32)25(39-3)17-23(36)30(33)34/h4-17,22,28,31-32,35-36H,1-3H3/b14-11+/t22-,28-,31-,32-/m1/s1
InChIKeyOYZCNCYPIGMLIH-LVGFTMSDSA-N
XLogP7.41
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.49
LogP ≤ 57.41
H-Bond Donors ≤ 52
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)-4-iodo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol?
The IUPAC name of (6S,6aR,7S,12aR)-4-iodo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (CID 162652501) is (6S,6aR,7S,12aR)-4-iodo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-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-iodo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol?
The canonical SMILES for (6S,6aR,7S,12aR)-4-iodo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol is COc1ccc(/C=C/[C@@H]2c3c(OC)cc(O)cc3O[C@H]3c4c(OC)cc(O)c(I)c4O[C@H](c4ccccc4)[C@@H]23)cc1.
What is the InChIKey of (6S,6aR,7S,12aR)-4-iodo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol?
The InChIKey is OYZCNCYPIGMLIH-LVGFTMSDSA-N. The full InChI is InChI=1S/C33H29IO7/c1-37-21-12-9-18(10-13-21)11-14-22-27-24(38-2)15-20(35)16-26(27)40-32-28(22)31(19-7-5-4-6-8-19)41-33-29(32)25(39-3)17-23(36)30(33)34/h4-17,22,28,31-32,35-36H,1-3H3/b14-11+/t22-,28-,31-,32-/m1/s1.
What are the key properties of (6S,6aR,7S,12aR)-4-iodo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol?
(6S,6aR,7S,12aR)-4-iodo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol has a molecular weight of 664.49 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,7S,12aR)-4-iodo-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol is sourced from PubChem (CID 162652501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).