5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole

C36H46O5 — CID 141094053

IUPAC5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole
SMILESCC12CCC(C1)C(C)(C)C2(Cc1ccc2c(c1)OCO2)OC1(Cc2ccc3c(c2)OCO3)C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C36H46O5/c1-31(2)25-11-13-33(5,19-25)35(31,17-23-7-9-27-29(15-23)39-21-37-27)41-36(32(3,4)26-12-14-34(36,6)20-26)18-24-8-10-28-30(16-24)40-22-38-28/h7-10,15-16,25-26H,11-14,17-22H2,1-6H3
InChIKeyJNTAOGYEHOBEAC-UHFFFAOYSA-N
MW558.76 g/mol
LogP8.12
Rot. Bonds6

About 5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole

5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole (PubChem CID 141094053) has the molecular formula C36H46O5 and a molecular weight of 558.76 g/mol. Its IUPAC name is 5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole
PubChem CID141094053
Molecular FormulaC36H46O5
Molecular Weight558.76 g/mol
Exact Mass558.33
IUPAC Name5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole
SMILESCC12CCC(C1)C(C)(C)C2(Cc1ccc2c(c1)OCO2)OC1(Cc2ccc3c(c2)OCO3)C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C36H46O5/c1-31(2)25-11-13-33(5,19-25)35(31,17-23-7-9-27-29(15-23)39-21-37-27)41-36(32(3,4)26-12-14-34(36,6)20-26)18-24-8-10-28-30(16-24)40-22-38-28/h7-10,15-16,25-26H,11-14,17-22H2,1-6H3
InChIKeyJNTAOGYEHOBEAC-UHFFFAOYSA-N
XLogP8.12
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole with MolForge

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Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 43222587
2-(1,3-benzodioxol-5-yl)-1-(1-bicyclo[2.1.0]pentanyl)-N-methylethanamine
CID 168896033
5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one
CID 104687362
1-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopentan-1-amine
CID 82129060
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine
CID 81320852
(1S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 7393392
(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol
CID 163416461
5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one
CID 104687565
(3S)-3-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-amine
CID 122446387
1-[1-(1,3-benzodioxol-5-ylmethyl)cyclobutyl]-N-methylmethanamine
CID 116929385
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylcyclohexan-1-amine
CID 79828685

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole?
The IUPAC name of 5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole (CID 141094053) is 5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole is CC12CCC(C1)C(C)(C)C2(Cc1ccc2c(c1)OCO2)OC1(Cc2ccc3c(c2)OCO3)C2(C)CCC(C2)C1(C)C.
What is the InChIKey of 5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole?
The InChIKey is JNTAOGYEHOBEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O5/c1-31(2)25-11-13-33(5,19-25)35(31,17-23-7-9-27-29(15-23)39-21-37-27)41-36(32(3,4)26-12-14-34(36,6)20-26)18-24-8-10-28-30(16-24)40-22-38-28/h7-10,15-16,25-26H,11-14,17-22H2,1-6H3.
What are the key properties of 5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole?
5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole has a molecular weight of 558.76 g/mol, XLogP of 8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole is sourced from PubChem (CID 141094053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).