(5R)-5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxine

C9H12O2 — CID 70287852

IUPAC(5R)-5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxine
SMILESC[C@@H]1C=CC=C2OCCOC21
InChIInChI=1S/C9H12O2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-4,7,9H,5-6H2,1H3/t7-,9?/m1/s1
InChIKeyMVGWHZPNQLOOLT-YOXFSPIKSA-N
MW152.19 g/mol
LogP1.49
Rot. Bonds

About (5R)-5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxine

(5R)-5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxine (PubChem CID 70287852) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (5R)-5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxine.

Molecular Properties

Compound Name(5R)-5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxine
PubChem CID70287852
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(5R)-5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxine
SMILESC[C@@H]1C=CC=C2OCCOC21
InChIInChI=1S/C9H12O2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-4,7,9H,5-6H2,1H3/t7-,9?/m1/s1
InChIKeyMVGWHZPNQLOOLT-YOXFSPIKSA-N
XLogP1.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxine?
The IUPAC name of (5R)-5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxine (CID 70287852) is (5R)-5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxine.
What is the SMILES notation for (5R)-5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxine?
The canonical SMILES for (5R)-5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxine is C[C@@H]1C=CC=C2OCCOC21.
What is the InChIKey of (5R)-5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxine?
The InChIKey is MVGWHZPNQLOOLT-YOXFSPIKSA-N. The full InChI is InChI=1S/C9H12O2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-4,7,9H,5-6H2,1H3/t7-,9?/m1/s1.
What are the key properties of (5R)-5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxine?
(5R)-5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxine has a molecular weight of 152.19 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-2,3,4a,5-tetrahydro-1,4-benzodioxine is sourced from PubChem (CID 70287852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).