1,3-benzodioxol-5-yl-(4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl)methanone

C18H17NO5 — CID 590865

IUPAC1,3-benzodioxol-5-yl-(4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl)methanone
SMILESCC1CN(C(=O)c2ccc3c(c2)OCO3)OC(c2ccccc2)O1
InChIInChI=1S/C18H17NO5/c1-12-10-19(24-18(23-12)13-5-3-2-4-6-13)17(20)14-7-8-15-16(9-14)22-11-21-15/h2-9,12,18H,10-11H2,1H3
InChIKeyTWRYOUCDCAUXJF-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.91
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl)methanone

1,3-benzodioxol-5-yl-(4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl)methanone (PubChem CID 590865) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl)methanone
PubChem CID590865
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name1,3-benzodioxol-5-yl-(4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl)methanone
SMILESCC1CN(C(=O)c2ccc3c(c2)OCO3)OC(c2ccccc2)O1
InChIInChI=1S/C18H17NO5/c1-12-10-19(24-18(23-12)13-5-3-2-4-6-13)17(20)14-7-8-15-16(9-14)22-11-21-15/h2-9,12,18H,10-11H2,1H3
InChIKeyTWRYOUCDCAUXJF-UHFFFAOYSA-N
XLogP2.91
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl)methanone (CID 590865) is 1,3-benzodioxol-5-yl-(4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl)methanone is CC1CN(C(=O)c2ccc3c(c2)OCO3)OC(c2ccccc2)O1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl)methanone?
The InChIKey is TWRYOUCDCAUXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-12-10-19(24-18(23-12)13-5-3-2-4-6-13)17(20)14-7-8-15-16(9-14)22-11-21-15/h2-9,12,18H,10-11H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-(4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl)methanone?
1,3-benzodioxol-5-yl-(4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl)methanone has a molecular weight of 327.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(4-methyl-6-phenyl-1,5,2-dioxazinan-2-yl)methanone is sourced from PubChem (CID 590865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).