1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole

C20H22O6 — CID 174391845

IUPAC1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole
SMILESCC(O)Cc1ccc2c(c1)OCO2.c1cc2c(cc1CC1CO1)OCO2
InChIInChI=1S/C10H10O3.C10H12O3/c1-2-9-10(13-6-12-9)4-7(1)3-8-5-11-8;1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h1-2,4,8H,3,5-6H2;2-3,5,7,11H,4,6H2,1H3
InChIKeyOIZUUJUGJNLRRP-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.70
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole

1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole (PubChem CID 174391845) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole
PubChem CID174391845
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole
SMILESCC(O)Cc1ccc2c(c1)OCO2.c1cc2c(cc1CC1CO1)OCO2
InChIInChI=1S/C10H10O3.C10H12O3/c1-2-9-10(13-6-12-9)4-7(1)3-8-5-11-8;1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h1-2,4,8H,3,5-6H2;2-3,5,7,11H,4,6H2,1H3
InChIKeyOIZUUJUGJNLRRP-UHFFFAOYSA-N
XLogP2.70
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
1-(1,3-benzodioxol-5-yl)-3-propan-2-yloxypropan-2-ol
CID 12997542
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine
CID 69401308
1-(7-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117284494
[(2R,3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-propan-2-yloxyoxolan-3-yl]methanol
CID 10957359
6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
CID 155553936

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole (CID 174391845) is 1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole is CC(O)Cc1ccc2c(c1)OCO2.c1cc2c(cc1CC1CO1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole?
The InChIKey is OIZUUJUGJNLRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3.C10H12O3/c1-2-9-10(13-6-12-9)4-7(1)3-8-5-11-8;1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h1-2,4,8H,3,5-6H2;2-3,5,7,11H,4,6H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole?
1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole has a molecular weight of 358.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole is sourced from PubChem (CID 174391845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).