5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole

C32H26O8 — CID 172870982

IUPAC5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
SMILESc1cc2c(cc1CCc1cc3c(cc1-c1cc4c(cc1CCc1ccc5c(c1)OCO5)OCO4)OCO3)OCO2
InChIInChI=1S/C32H26O8/c1(19-3-7-25-27(9-19)35-15-33-25)5-21-11-29-31(39-17-37-29)13-23(21)24-14-32-30(38-18-40-32)12-22(24)6-2-20-4-8-26-28(10-20)36-16-34-26/h3-4,7-14H,1-2,5-6,15-18H2
InChIKeyMLMLNRAZHDQKGY-UHFFFAOYSA-N
MW538.55 g/mol
LogP5.84
Rot. Bonds7

About 5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole

5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole (PubChem CID 172870982) has the molecular formula C32H26O8 and a molecular weight of 538.55 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
PubChem CID172870982
Molecular FormulaC32H26O8
Molecular Weight538.55 g/mol
Exact Mass538.16
IUPAC Name5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
SMILESc1cc2c(cc1CCc1cc3c(cc1-c1cc4c(cc1CCc1ccc5c(c1)OCO5)OCO4)OCO3)OCO2
InChIInChI=1S/C32H26O8/c1(19-3-7-25-27(9-19)35-15-33-25)5-21-11-29-31(39-17-37-29)13-23(21)24-14-32-30(38-18-40-32)12-22(24)6-2-20-4-8-26-28(10-20)36-16-34-26/h3-4,7-14H,1-2,5-6,15-18H2
InChIKeyMLMLNRAZHDQKGY-UHFFFAOYSA-N
XLogP5.84
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole with MolForge

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Related Compounds

5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
5-(chloromethyl)-6-propyl-1,3-benzodioxole;5-propyl-1,3-benzodioxole
CID 163613157
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
CID 167488935
2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115258994
5-hept-6-enyl-1,3-benzodioxole
CID 18786525
2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole?
The IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole (CID 172870982) is 5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole is c1cc2c(cc1CCc1cc3c(cc1-c1cc4c(cc1CCc1ccc5c(c1)OCO5)OCO4)OCO3)OCO2.
What is the InChIKey of 5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole?
The InChIKey is MLMLNRAZHDQKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O8/c1(19-3-7-25-27(9-19)35-15-33-25)5-21-11-29-31(39-17-37-29)13-23(21)24-14-32-30(38-18-40-32)12-22(24)6-2-20-4-8-26-28(10-20)36-16-34-26/h3-4,7-14H,1-2,5-6,15-18H2.
What are the key properties of 5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole?
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole has a molecular weight of 538.55 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole is sourced from PubChem (CID 172870982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).