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

C33H30O7 — CID 90682494

IUPAC(6S,6aR,7S,12aR)-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)cc4O[C@H](c4ccccc4)[C@@H]23)cc1
InChIInChI=1S/C33H30O7/c1-36-23-12-9-19(10-13-23)11-14-24-29-25(37-2)15-21(34)17-27(29)40-33-30(24)32(20-7-5-4-6-8-20)39-28-18-22(35)16-26(38-3)31(28)33/h4-18,24,30,32-35H,1-3H3/b14-11+/t24-,30-,32-,33-/m1/s1
InChIKeyNTMAFGPMRMTODT-BIJDMMQYSA-N
MW538.60 g/mol
LogP6.80
Rot. Bonds6

About (6S,6aR,7S,12aR)-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)-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 90682494) has the molecular formula C33H30O7 and a molecular weight of 538.60 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-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)-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
PubChem CID90682494
Molecular FormulaC33H30O7
Molecular Weight538.60 g/mol
Exact Mass538.20
IUPAC Name(6S,6aR,7S,12aR)-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)cc4O[C@H](c4ccccc4)[C@@H]23)cc1
InChIInChI=1S/C33H30O7/c1-36-23-12-9-19(10-13-23)11-14-24-29-25(37-2)15-21(34)17-27(29)40-33-30(24)32(20-7-5-4-6-8-20)39-28-18-22(35)16-26(38-3)31(28)33/h4-18,24,30,32-35H,1-3H3/b14-11+/t24-,30-,32-,33-/m1/s1
InChIKeyNTMAFGPMRMTODT-BIJDMMQYSA-N
XLogP6.80
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,6aR,7S,12aR)-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)-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)-1,8-dimethoxy-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (CID 90682494) is (6S,6aR,7S,12aR)-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)-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)-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)cc4O[C@H](c4ccccc4)[C@@H]23)cc1.
What is the InChIKey of (6S,6aR,7S,12aR)-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 NTMAFGPMRMTODT-BIJDMMQYSA-N. The full InChI is InChI=1S/C33H30O7/c1-36-23-12-9-19(10-13-23)11-14-24-29-25(37-2)15-21(34)17-27(29)40-33-30(24)32(20-7-5-4-6-8-20)39-28-18-22(35)16-26(38-3)31(28)33/h4-18,24,30,32-35H,1-3H3/b14-11+/t24-,30-,32-,33-/m1/s1.
What are the key properties of (6S,6aR,7S,12aR)-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)-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 538.60 g/mol, XLogP of 6.80, 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)-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 90682494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).