5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane

C40H36O11 — CID 102344899

IUPAC5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane
SMILESc1cc2c(cc1CC1C3OCC4C(COC(O3)C1Cc1ccc3c(c1)OCO3)C(c1ccc3c(c1)OCO3)C4c1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C40H36O11/c1-5-29-33(47-17-43-29)11-21(1)9-25-26(10-22-2-6-30-34(12-22)48-18-44-30)40-42-16-28-27(15-41-39(25)51-40)37(23-3-7-31-35(13-23)49-19-45-31)38(28)24-4-8-32-36(14-24)50-20-46-32/h1-8,11-14,25-28,37-40H,9-10,15-20H2
InChIKeyGBMJYIMQYSSXMR-UHFFFAOYSA-N
MW692.72 g/mol
LogP6.16
Rot. Bonds6

About 5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane

5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane (PubChem CID 102344899) has the molecular formula C40H36O11 and a molecular weight of 692.72 g/mol. Its IUPAC name is 5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane.

Molecular Properties

Compound Name5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane
PubChem CID102344899
Molecular FormulaC40H36O11
Molecular Weight692.72 g/mol
Exact Mass692.23
IUPAC Name5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane
SMILESc1cc2c(cc1CC1C3OCC4C(COC(O3)C1Cc1ccc3c(c1)OCO3)C(c1ccc3c(c1)OCO3)C4c1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C40H36O11/c1-5-29-33(47-17-43-29)11-21(1)9-25-26(10-22-2-6-30-34(12-22)48-18-44-30)40-42-16-28-27(15-41-39(25)51-40)37(23-3-7-31-35(13-23)49-19-45-31)38(28)24-4-8-32-36(14-24)50-20-46-32/h1-8,11-14,25-28,37-40H,9-10,15-20H2
InChIKeyGBMJYIMQYSSXMR-UHFFFAOYSA-N
XLogP6.16
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.72
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane with MolForge

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Related Compounds

4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane
CID 141179361
5-[(3R,6R)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
CID 101066122
5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 59800034
5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole
CID 20709986
5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 162953579
1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole
CID 174391845
acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
CID 71402885
2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid
CID 127034045
3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride
CID 68870101
(3R,3aR,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-ol
CID 53321864
(3S,3aS,4R,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-ol
CID 162932623
(3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol
CID 10988689

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane?
The IUPAC name of 5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane (CID 102344899) is 5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane.
What is the SMILES notation for 5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane?
The canonical SMILES for 5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane is c1cc2c(cc1CC1C3OCC4C(COC(O3)C1Cc1ccc3c(c1)OCO3)C(c1ccc3c(c1)OCO3)C4c1ccc3c(c1)OCO3)OCO2.
What is the InChIKey of 5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane?
The InChIKey is GBMJYIMQYSSXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36O11/c1-5-29-33(47-17-43-29)11-21(1)9-25-26(10-22-2-6-30-34(12-22)48-18-44-30)40-42-16-28-27(15-41-39(25)51-40)37(23-3-7-31-35(13-23)49-19-45-31)38(28)24-4-8-32-36(14-24)50-20-46-32/h1-8,11-14,25-28,37-40H,9-10,15-20H2.
What are the key properties of 5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane?
5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane has a molecular weight of 692.72 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane is sourced from PubChem (CID 102344899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).