5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole

C22H18O4 — CID 154709114

IUPAC5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
SMILESc1ccc([C@H](Cc2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H18O4/c1-2-4-16(5-3-1)18(17-7-9-20-22(12-17)26-14-24-20)10-15-6-8-19-21(11-15)25-13-23-19/h1-9,11-12,18H,10,13-14H2/t18-/m0/s1
InChIKeyOWJHTPOOEMRLNF-SFHVURJKSA-N
MW346.38 g/mol
LogP4.52
Rot. Bonds4

About 5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole

5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole (PubChem CID 154709114) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is 5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
PubChem CID154709114
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
SMILESc1ccc([C@H](Cc2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H18O4/c1-2-4-16(5-3-1)18(17-7-9-20-22(12-17)26-14-24-20)10-15-6-8-19-21(11-15)25-13-23-19/h1-9,11-12,18H,10,13-14H2/t18-/m0/s1
InChIKeyOWJHTPOOEMRLNF-SFHVURJKSA-N
XLogP4.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one
CID 11760358
(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile
CID 940181
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine
CID 2921730
[(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium
CID 7317147
4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
CID 3149165
2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium
CID 7445406
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal
CID 134961689
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole?
The IUPAC name of 5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole (CID 154709114) is 5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole is c1ccc([C@H](Cc2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole?
The InChIKey is OWJHTPOOEMRLNF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18O4/c1-2-4-16(5-3-1)18(17-7-9-20-22(12-17)26-14-24-20)10-15-6-8-19-21(11-15)25-13-23-19/h1-9,11-12,18H,10,13-14H2/t18-/m0/s1.
What are the key properties of 5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole?
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole has a molecular weight of 346.38 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole is sourced from PubChem (CID 154709114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).