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

C32H28O6 — CID 90682495

IUPAC(6S,6aR,7S,12aR)-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
SMILESCOc1cc(O)cc2c1[C@@H](/C=C/c1ccccc1)[C@@H]1[C@@H](c3ccccc3)Oc3cc(O)cc(OC)c3[C@@H]1O2
InChIInChI=1S/C32H28O6/c1-35-24-15-21(33)17-26-28(24)23(14-13-19-9-5-3-6-10-19)29-31(20-11-7-4-8-12-20)37-27-18-22(34)16-25(36-2)30(27)32(29)38-26/h3-18,23,29,31-34H,1-2H3/b14-13+/t23-,29-,31-,32-/m1/s1
InChIKeyYMZLDTUSRCHDNT-YNIFFJEOSA-N
MW508.57 g/mol
LogP6.80
Rot. Bonds5

About (6S,6aR,7S,12aR)-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)-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (PubChem CID 90682495) has the molecular formula C32H28O6 and a molecular weight of 508.57 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-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)-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
PubChem CID90682495
Molecular FormulaC32H28O6
Molecular Weight508.57 g/mol
Exact Mass508.19
IUPAC Name(6S,6aR,7S,12aR)-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol
SMILESCOc1cc(O)cc2c1[C@@H](/C=C/c1ccccc1)[C@@H]1[C@@H](c3ccccc3)Oc3cc(O)cc(OC)c3[C@@H]1O2
InChIInChI=1S/C32H28O6/c1-35-24-15-21(33)17-26-28(24)23(14-13-19-9-5-3-6-10-19)29-31(20-11-7-4-8-12-20)37-27-18-22(34)16-25(36-2)30(27)32(29)38-26/h3-18,23,29,31-34H,1-2H3/b14-13+/t23-,29-,31-,32-/m1/s1
InChIKeyYMZLDTUSRCHDNT-YNIFFJEOSA-N
XLogP6.80
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,6aR,7S,12aR)-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)-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)-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol (CID 90682495) is (6S,6aR,7S,12aR)-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)-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)-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol is COc1cc(O)cc2c1[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)-1,8-dimethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene-3,10-diol?
The InChIKey is YMZLDTUSRCHDNT-YNIFFJEOSA-N. The full InChI is InChI=1S/C32H28O6/c1-35-24-15-21(33)17-26-28(24)23(14-13-19-9-5-3-6-10-19)29-31(20-11-7-4-8-12-20)37-27-18-22(34)16-25(36-2)30(27)32(29)38-26/h3-18,23,29,31-34H,1-2H3/b14-13+/t23-,29-,31-,32-/m1/s1.
What are the key properties of (6S,6aR,7S,12aR)-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)-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 508.57 g/mol, XLogP of 6.80, 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)-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 90682495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).