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

C38H40O8 — CID 53379723

IUPAC(6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-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](c3ccc(C)cc3)[C@H]1[C@@H]2/C=C/c1ccc(C)cc1
InChIInChI=1S/C38H40O8/c1-21-9-13-23(14-10-21)15-18-25-30-26(39-3)19-28(41-5)34(43-7)37(30)46-36-31(25)33(24-16-11-22(2)12-17-24)45-38-32(36)27(40-4)20-29(42-6)35(38)44-8/h9-20,25,31,33,36H,1-8H3/b18-15+/t25-,31-,33-,36-/m1/s1
InChIKeyRROPQURIUQFRMK-XDVYCTECSA-N
MW624.73 g/mol
LogP8.04
Rot. Bonds9

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

(6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene (PubChem CID 53379723) has the molecular formula C38H40O8 and a molecular weight of 624.73 g/mol. Its IUPAC name is (6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-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-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene
PubChem CID53379723
Molecular FormulaC38H40O8
Molecular Weight624.73 g/mol
Exact Mass624.27
IUPAC Name(6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-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](c3ccc(C)cc3)[C@H]1[C@@H]2/C=C/c1ccc(C)cc1
InChIInChI=1S/C38H40O8/c1-21-9-13-23(14-10-21)15-18-25-30-26(39-3)19-28(41-5)34(43-7)37(30)46-36-31(25)33(24-16-11-22(2)12-17-24)45-38-32(36)27(40-4)20-29(42-6)35(38)44-8/h9-20,25,31,33,36H,1-8H3/b18-15+/t25-,31-,33-,36-/m1/s1
InChIKeyRROPQURIUQFRMK-XDVYCTECSA-N
XLogP8.04
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

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Procyanidin C1
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Procyanidin B3
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Procyanidin
CID 107876
Procyanidin B
CID 130556
2,3,9-Trimethoxypterocarpan
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Procyanidin B4
CID 147299
Epicatechin-(4beta-8)-epicatechin-(4beta-6)-epicatechin
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Cinnamtannin A3
CID 16129741
Cinnamtannin A2
CID 16130899

Frequently Asked Questions

What is the IUPAC name of (6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-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-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene (CID 53379723) is (6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-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-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-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-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-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](c3ccc(C)cc3)[C@H]1[C@@H]2/C=C/c1ccc(C)cc1.
What is the InChIKey of (6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene?
The InChIKey is RROPQURIUQFRMK-XDVYCTECSA-N. The full InChI is InChI=1S/C38H40O8/c1-21-9-13-23(14-10-21)15-18-25-30-26(39-3)19-28(41-5)34(43-7)37(30)46-36-31(25)33(24-16-11-22(2)12-17-24)45-38-32(36)27(40-4)20-29(42-6)35(38)44-8/h9-20,25,31,33,36H,1-8H3/b18-15+/t25-,31-,33-,36-/m1/s1.
What are the key properties of (6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene?
(6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene has a molecular weight of 624.73 g/mol, XLogP of 8.04, 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-(4-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene is sourced from PubChem (CID 53379723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).