2,2-dimethyl-6-[(2S)-oxiran-2-yl]-4H-1,3-benzodioxine

C12H14O3 — CID 57346543

IUPAC2,2-dimethyl-6-[(2S)-oxiran-2-yl]-4H-1,3-benzodioxine
SMILESCC1(C)OCc2cc([C@H]3CO3)ccc2O1
InChIInChI=1S/C12H14O3/c1-12(2)14-6-9-5-8(11-7-13-11)3-4-10(9)15-12/h3-5,11H,6-7H2,1-2H3/t11-/m1/s1
InChIKeyZSJXKLGDRXIOAI-LLVKDONJSA-N
MW206.24 g/mol
LogP2.40
Rot. Bonds1

About 2,2-dimethyl-6-[(2S)-oxiran-2-yl]-4H-1,3-benzodioxine

2,2-dimethyl-6-[(2S)-oxiran-2-yl]-4H-1,3-benzodioxine (PubChem CID 57346543) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2,2-dimethyl-6-[(2S)-oxiran-2-yl]-4H-1,3-benzodioxine.

Molecular Properties

Compound Name2,2-dimethyl-6-[(2S)-oxiran-2-yl]-4H-1,3-benzodioxine
PubChem CID57346543
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2,2-dimethyl-6-[(2S)-oxiran-2-yl]-4H-1,3-benzodioxine
SMILESCC1(C)OCc2cc([C@H]3CO3)ccc2O1
InChIInChI=1S/C12H14O3/c1-12(2)14-6-9-5-8(11-7-13-11)3-4-10(9)15-12/h3-5,11H,6-7H2,1-2H3/t11-/m1/s1
InChIKeyZSJXKLGDRXIOAI-LLVKDONJSA-N
XLogP2.40
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89451326
(1S)-2-amino-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 11615507
2-chloro-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 139270622
(1R)-2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 25098927
2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 13375620
7-iodo-2,2-dimethyl-4H-1,3-benzodioxine
CID 23439888
(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-[4-(2-hydroxyethoxy)phenyl]ethyl]-1,3-oxazolidin-2-one
CID 11441342
(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-(4-phenylbutoxy)hexyl]-1,3-oxazolidin-2-one
CID 10961871
4,4-dimethyl-5-oxatricyclo[4.4.0.03,9]deca-1(6),7,9-triene
CID 87177123
1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-nitroethanol
CID 22987273
(3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one
CID 159367838
CID 156647318
CID 156647318

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[(2S)-oxiran-2-yl]-4H-1,3-benzodioxine?
The IUPAC name of 2,2-dimethyl-6-[(2S)-oxiran-2-yl]-4H-1,3-benzodioxine (CID 57346543) is 2,2-dimethyl-6-[(2S)-oxiran-2-yl]-4H-1,3-benzodioxine.
What is the SMILES notation for 2,2-dimethyl-6-[(2S)-oxiran-2-yl]-4H-1,3-benzodioxine?
The canonical SMILES for 2,2-dimethyl-6-[(2S)-oxiran-2-yl]-4H-1,3-benzodioxine is CC1(C)OCc2cc([C@H]3CO3)ccc2O1.
What is the InChIKey of 2,2-dimethyl-6-[(2S)-oxiran-2-yl]-4H-1,3-benzodioxine?
The InChIKey is ZSJXKLGDRXIOAI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14O3/c1-12(2)14-6-9-5-8(11-7-13-11)3-4-10(9)15-12/h3-5,11H,6-7H2,1-2H3/t11-/m1/s1.
What are the key properties of 2,2-dimethyl-6-[(2S)-oxiran-2-yl]-4H-1,3-benzodioxine?
2,2-dimethyl-6-[(2S)-oxiran-2-yl]-4H-1,3-benzodioxine has a molecular weight of 206.24 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[(2S)-oxiran-2-yl]-4H-1,3-benzodioxine is sourced from PubChem (CID 57346543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).