(3R,6R)-3-methyl-6-(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine

C13H16O3 — CID 16727779

IUPAC(3R,6R)-3-methyl-6-(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine
SMILESC[C@@H]1C=C[C@H](COCc2ccccc2)OO1
InChIInChI=1S/C13H16O3/c1-11-7-8-13(16-15-11)10-14-9-12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3/t11-,13-/m1/s1
InChIKeyMONNHGUUAWMHEM-DGCLKSJQSA-N
MW220.27 g/mol
LogP2.48
Rot. Bonds4

About (3R,6R)-3-methyl-6-(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine

(3R,6R)-3-methyl-6-(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine (PubChem CID 16727779) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (3R,6R)-3-methyl-6-(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine.

Molecular Properties

Compound Name(3R,6R)-3-methyl-6-(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine
PubChem CID16727779
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(3R,6R)-3-methyl-6-(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine
SMILESC[C@@H]1C=C[C@H](COCc2ccccc2)OO1
InChIInChI=1S/C13H16O3/c1-11-7-8-13(16-15-11)10-14-9-12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3/t11-,13-/m1/s1
InChIKeyMONNHGUUAWMHEM-DGCLKSJQSA-N
XLogP2.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-methyl-6-(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine?
The IUPAC name of (3R,6R)-3-methyl-6-(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine (CID 16727779) is (3R,6R)-3-methyl-6-(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine.
What is the SMILES notation for (3R,6R)-3-methyl-6-(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine?
The canonical SMILES for (3R,6R)-3-methyl-6-(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine is C[C@@H]1C=C[C@H](COCc2ccccc2)OO1.
What is the InChIKey of (3R,6R)-3-methyl-6-(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine?
The InChIKey is MONNHGUUAWMHEM-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H16O3/c1-11-7-8-13(16-15-11)10-14-9-12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3/t11-,13-/m1/s1.
What are the key properties of (3R,6R)-3-methyl-6-(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine?
(3R,6R)-3-methyl-6-(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine has a molecular weight of 220.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-methyl-6-(phenylmethoxymethyl)-3,6-dihydro-1,2-dioxine is sourced from PubChem (CID 16727779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).