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

C33H29ClO7 — CID 162654929

IUPAC(6S,6aR,7S,12aR)-11-chloro-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)c(Cl)c3O[C@H]3c4c(OC)cc(O)cc4O[C@H](c4ccccc4)[C@@H]23)cc1
InChIInChI=1S/C33H29ClO7/c1-37-21-12-9-18(10-13-21)11-14-22-27-25(39-3)17-23(36)30(34)33(27)41-32-28(22)31(19-7-5-4-6-8-19)40-26-16-20(35)15-24(38-2)29(26)32/h4-17,22,28,31-32,35-36H,1-3H3/b14-11+/t22-,28-,31-,32-/m1/s1
InChIKeySVRRUJIWQCQYGZ-LVGFTMSDSA-N
MW573.04 g/mol
LogP7.46
Rot. Bonds6

About (6S,6aR,7S,12aR)-11-chloro-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)-11-chloro-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 162654929) has the molecular formula C33H29ClO7 and a molecular weight of 573.04 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-11-chloro-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)-11-chloro-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
PubChem CID162654929
Molecular FormulaC33H29ClO7
Molecular Weight573.04 g/mol
Exact Mass572.16
IUPAC Name(6S,6aR,7S,12aR)-11-chloro-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)c(Cl)c3O[C@H]3c4c(OC)cc(O)cc4O[C@H](c4ccccc4)[C@@H]23)cc1
InChIInChI=1S/C33H29ClO7/c1-37-21-12-9-18(10-13-21)11-14-22-27-25(39-3)17-23(36)30(34)33(27)41-32-28(22)31(19-7-5-4-6-8-19)40-26-16-20(35)15-24(38-2)29(26)32/h4-17,22,28,31-32,35-36H,1-3H3/b14-11+/t22-,28-,31-,32-/m1/s1
InChIKeySVRRUJIWQCQYGZ-LVGFTMSDSA-N
XLogP7.46
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.04
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,6aR,7S,12aR)-11-chloro-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-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)-11-chloro-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)-11-chloro-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (CID 162654929) is (6S,6aR,7S,12aR)-11-chloro-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)-11-chloro-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)-11-chloro-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)c(Cl)c3O[C@H]3c4c(OC)cc(O)cc4O[C@H](c4ccccc4)[C@@H]23)cc1.
What is the InChIKey of (6S,6aR,7S,12aR)-11-chloro-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 SVRRUJIWQCQYGZ-LVGFTMSDSA-N. The full InChI is InChI=1S/C33H29ClO7/c1-37-21-12-9-18(10-13-21)11-14-22-27-25(39-3)17-23(36)30(34)33(27)41-32-28(22)31(19-7-5-4-6-8-19)40-26-16-20(35)15-24(38-2)29(26)32/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)-11-chloro-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)-11-chloro-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 573.04 g/mol, XLogP of 7.46, 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)-11-chloro-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 162654929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).