(3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine

C10H10O3 — CID 12736709

IUPAC(3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine
SMILESc1ccc2c(c1)OC[C@H]([C@@H]1CO1)O2
InChIInChI=1S/C10H10O3/c1-2-4-8-7(3-1)11-6-10(13-8)9-5-12-9/h1-4,9-10H,5-6H2/t9-,10+/m0/s1
InChIKeyLDWQUOIUYGBUPN-VHSXEESVSA-N
MW178.19 g/mol
LogP1.23
Rot. Bonds1

About (3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine

(3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 12736709) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is (3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name(3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine
PubChem CID12736709
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name(3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine
SMILESc1ccc2c(c1)OC[C@H]([C@@H]1CO1)O2
InChIInChI=1S/C10H10O3/c1-2-4-8-7(3-1)11-6-10(13-8)9-5-12-9/h1-4,9-10H,5-6H2/t9-,10+/m0/s1
InChIKeyLDWQUOIUYGBUPN-VHSXEESVSA-N
XLogP1.23
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.23
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

(3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine
CID 94841715
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
(2R)-2-[(2S)-oxiran-2-yl]-3,4-dihydro-2H-chromene
CID 102531823
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
2,3-dihydro-1,4-benzodioxine-3-carbonitrile
CID 2735839
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
1-(2,3-dihydro-1,4-benzodioxin-3-yl)piperidine
CID 54425684
3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
CID 70581515
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126
2-(2,3-dihydro-1,4-benzodioxin-3-yl)propan-2-ol
CID 84665334
3-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 84666894

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of (3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine (CID 12736709) is (3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for (3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for (3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine is c1ccc2c(c1)OC[C@H]([C@@H]1CO1)O2.
What is the InChIKey of (3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is LDWQUOIUYGBUPN-VHSXEESVSA-N. The full InChI is InChI=1S/C10H10O3/c1-2-4-8-7(3-1)11-6-10(13-8)9-5-12-9/h1-4,9-10H,5-6H2/t9-,10+/m0/s1.
What are the key properties of (3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine?
(3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 178.19 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 12736709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).