5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole

C26H24O8 — CID 20709986

IUPAC5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole
SMILESCOc1ccc(C2OC(Cc3ccc4c(c3)OCO4)OC(Cc3ccc4c(c3)OCO4)O2)cc1
InChIInChI=1S/C26H24O8/c1-27-19-6-4-18(5-7-19)26-33-24(12-16-2-8-20-22(10-16)30-14-28-20)32-25(34-26)13-17-3-9-21-23(11-17)31-15-29-21/h2-11,24-26H,12-15H2,1H3
InChIKeyDRMYLUXREFSFQA-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.35
Rot. Bonds6

About 5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole

5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole (PubChem CID 20709986) has the molecular formula C26H24O8 and a molecular weight of 464.47 g/mol. Its IUPAC name is 5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole
PubChem CID20709986
Molecular FormulaC26H24O8
Molecular Weight464.47 g/mol
Exact Mass464.15
IUPAC Name5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole
SMILESCOc1ccc(C2OC(Cc3ccc4c(c3)OCO4)OC(Cc3ccc4c(c3)OCO4)O2)cc1
InChIInChI=1S/C26H24O8/c1-27-19-6-4-18(5-7-19)26-33-24(12-16-2-8-20-22(10-16)30-14-28-20)32-25(34-26)13-17-3-9-21-23(11-17)31-15-29-21/h2-11,24-26H,12-15H2,1H3
InChIKeyDRMYLUXREFSFQA-UHFFFAOYSA-N
XLogP4.35
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one
CID 7430163
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 90665682
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline
CID 154621335
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole
CID 15859200
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)piperidin-4-amine
CID 154795447
(2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 95052455

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole?
The IUPAC name of 5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole (CID 20709986) is 5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole is COc1ccc(C2OC(Cc3ccc4c(c3)OCO4)OC(Cc3ccc4c(c3)OCO4)O2)cc1.
What is the InChIKey of 5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole?
The InChIKey is DRMYLUXREFSFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O8/c1-27-19-6-4-18(5-7-19)26-33-24(12-16-2-8-20-22(10-16)30-14-28-20)32-25(34-26)13-17-3-9-21-23(11-17)31-15-29-21/h2-11,24-26H,12-15H2,1H3.
What are the key properties of 5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole?
5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole has a molecular weight of 464.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole is sourced from PubChem (CID 20709986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).