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

C36H36O8 — CID 23583983

IUPAC(6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene
SMILESCOc1cc(OC)c2c(c1OC)O[C@H]1c3c(OC)cc(OC)c(OC)c3O[C@H](c3ccccc3)[C@H]1[C@@H]2/C=C/c1ccccc1
InChIInChI=1S/C36H36O8/c1-37-24-19-26(39-3)32(41-5)35-28(24)23(18-17-21-13-9-7-10-14-21)29-31(22-15-11-8-12-16-22)43-36-30(34(29)44-35)25(38-2)20-27(40-4)33(36)42-6/h7-20,23,29,31,34H,1-6H3/b18-17+/t23-,29-,31-,34-/m1/s1
InChIKeyKBNCXSMEPKTSAW-QSVOBOOJSA-N
MW596.68 g/mol
LogP7.42
Rot. Bonds9

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

(6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene (PubChem CID 23583983) has the molecular formula C36H36O8 and a molecular weight of 596.68 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene.

Molecular Properties

Compound Name(6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene
PubChem CID23583983
Molecular FormulaC36H36O8
Molecular Weight596.68 g/mol
Exact Mass596.24
IUPAC Name(6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene
SMILESCOc1cc(OC)c2c(c1OC)O[C@H]1c3c(OC)cc(OC)c(OC)c3O[C@H](c3ccccc3)[C@H]1[C@@H]2/C=C/c1ccccc1
InChIInChI=1S/C36H36O8/c1-37-24-19-26(39-3)32(41-5)35-28(24)23(18-17-21-13-9-7-10-14-21)29-31(22-15-11-8-12-16-22)43-36-30(34(29)44-35)25(38-2)20-27(40-4)33(36)42-6/h7-20,23,29,31,34H,1-6H3/b18-17+/t23-,29-,31-,34-/m1/s1
InChIKeyKBNCXSMEPKTSAW-QSVOBOOJSA-N
XLogP7.42
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene?
The IUPAC name of (6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene (CID 23583983) is (6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene.
What is the SMILES notation for (6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene?
The canonical SMILES for (6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene is COc1cc(OC)c2c(c1OC)O[C@H]1c3c(OC)cc(OC)c(OC)c3O[C@H](c3ccccc3)[C@H]1[C@@H]2/C=C/c1ccccc1.
What is the InChIKey of (6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene?
The InChIKey is KBNCXSMEPKTSAW-QSVOBOOJSA-N. The full InChI is InChI=1S/C36H36O8/c1-37-24-19-26(39-3)32(41-5)35-28(24)23(18-17-21-13-9-7-10-14-21)29-31(22-15-11-8-12-16-22)43-36-30(34(29)44-35)25(38-2)20-27(40-4)33(36)42-6/h7-20,23,29,31,34H,1-6H3/b18-17+/t23-,29-,31-,34-/m1/s1.
What are the key properties of (6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene?
(6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene has a molecular weight of 596.68 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene is sourced from PubChem (CID 23583983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).