3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine

C24H28O4 — CID 146342528

IUPAC3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)(C)c1ccc2c(c1)OC(CC1CC1(C)c1ccc3c(c1)OCO3)CO2
InChIInChI=1S/C24H28O4/c1-23(2,3)15-5-7-20-22(10-15)28-18(13-25-20)9-17-12-24(17,4)16-6-8-19-21(11-16)27-14-26-19/h5-8,10-11,17-18H,9,12-14H2,1-4H3
InChIKeyTVGHYWZBHDBFKR-UHFFFAOYSA-N
MW380.48 g/mol
LogP5.22
Rot. Bonds3

About 3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine

3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 146342528) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine
PubChem CID146342528
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)(C)c1ccc2c(c1)OC(CC1CC1(C)c1ccc3c(c1)OCO3)CO2
InChIInChI=1S/C24H28O4/c1-23(2,3)15-5-7-20-22(10-15)28-18(13-25-20)9-17-12-24(17,4)16-6-8-19-21(11-16)27-14-26-19/h5-8,10-11,17-18H,9,12-14H2,1-4H3
InChIKeyTVGHYWZBHDBFKR-UHFFFAOYSA-N
XLogP5.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine with MolForge

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Related Compounds

5-[1-(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-2-yl]-1,3-benzodioxole
CID 170226214
N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine
CID 62713169
1-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-3,5-dimethylpiperidine
CID 66727107
(5S)-5-(1,3-benzodioxol-5-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 40792067
2-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-1-amine
CID 83837134
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol
CID 97294109
N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]propan-2-amine
CID 62704970
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
(2R)-2-amino-2-(1,3-benzodioxol-5-yl)propanenitrile
CID 30116351
N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine
CID 62714394

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine (CID 146342528) is 3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine is CC(C)(C)c1ccc2c(c1)OC(CC1CC1(C)c1ccc3c(c1)OCO3)CO2.
What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is TVGHYWZBHDBFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-23(2,3)15-5-7-20-22(10-15)28-18(13-25-20)9-17-12-24(17,4)16-6-8-19-21(11-16)27-14-26-19/h5-8,10-11,17-18H,9,12-14H2,1-4H3.
What are the key properties of 3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine?
3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 380.48 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 146342528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).