3-benzyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine

C15H16O2 — CID 67923705

IUPAC3-benzyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine
SMILESC1=CC2OCC(Cc3ccccc3)OC2C=C1
InChIInChI=1S/C15H16O2/c1-2-6-12(7-3-1)10-13-11-16-14-8-4-5-9-15(14)17-13/h1-9,13-15H,10-11H2
InChIKeyNZCNKOIVCGLALR-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.51
Rot. Bonds2

About 3-benzyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine

3-benzyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine (PubChem CID 67923705) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-benzyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-benzyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine
PubChem CID67923705
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name3-benzyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine
SMILESC1=CC2OCC(Cc3ccccc3)OC2C=C1
InChIInChI=1S/C15H16O2/c1-2-6-12(7-3-1)10-13-11-16-14-8-4-5-9-15(14)17-13/h1-9,13-15H,10-11H2
InChIKeyNZCNKOIVCGLALR-UHFFFAOYSA-N
XLogP2.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4R)-2-benzyl-4-methyloxolane
CID 101159192
2-benzyl-1,4-dioxane
CID 12910406
2-(2-benzyl-1,3-dioxolan-4-yl)ethanamine
CID 117169445
methyl-bis[4-(oxiran-2-ylmethyl)phenyl]-phenylsilane
CID 59467325
(2R)-2-[[4-[[4-[[(2S)-oxiran-2-yl]methyl]phenyl]methyl]phenyl]methyl]oxirane
CID 129383518
2-[[4-(benzenesulfonyl)phenyl]methyl]oxirane
CID 19431355
2-benzyl-5-ethyloxolane
CID 134971012
5-benzyl-1,3-oxazolidine
CID 141039879
2-benzyloxepane
CID 14272917
4-(benzenesulfonyl)-2-benzyl-5-methylmorpholine
CID 110644067
2-benzyl-4,4-dimethyloxolane
CID 102308399
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine?
The IUPAC name of 3-benzyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine (CID 67923705) is 3-benzyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine.
What is the SMILES notation for 3-benzyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine?
The canonical SMILES for 3-benzyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine is C1=CC2OCC(Cc3ccccc3)OC2C=C1.
What is the InChIKey of 3-benzyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine?
The InChIKey is NZCNKOIVCGLALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-2-6-12(7-3-1)10-13-11-16-14-8-4-5-9-15(14)17-13/h1-9,13-15H,10-11H2.
What are the key properties of 3-benzyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine?
3-benzyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine has a molecular weight of 228.29 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine is sourced from PubChem (CID 67923705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).