(3aR,4R,7aS)-4-(methoxymethoxy)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

C12H20O4 — CID 10944207

IUPAC(3aR,4R,7aS)-4-(methoxymethoxy)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCOCO[C@@H]1CC(C)=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O4/c1-8-5-9(14-7-13-4)11-10(6-8)15-12(2,3)16-11/h6,9-11H,5,7H2,1-4H3/t9-,10+,11-/m1/s1
InChIKeyUPNVKALRYSDZHY-OUAUKWLOSA-N
MW228.29 g/mol
LogP1.85
Rot. Bonds3

About (3aR,4R,7aS)-4-(methoxymethoxy)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole

(3aR,4R,7aS)-4-(methoxymethoxy)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (PubChem CID 10944207) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-(methoxymethoxy)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-(methoxymethoxy)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
PubChem CID10944207
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3aR,4R,7aS)-4-(methoxymethoxy)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
SMILESCOCO[C@@H]1CC(C)=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O4/c1-8-5-9(14-7-13-4)11-10(6-8)15-12(2,3)16-11/h6,9-11H,5,7H2,1-4H3/t9-,10+,11-/m1/s1
InChIKeyUPNVKALRYSDZHY-OUAUKWLOSA-N
XLogP1.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-(methoxymethoxy)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aR,4R,7aS)-4-(methoxymethoxy)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole (CID 10944207) is (3aR,4R,7aS)-4-(methoxymethoxy)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aR,4R,7aS)-4-(methoxymethoxy)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aR,4R,7aS)-4-(methoxymethoxy)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is COCO[C@@H]1CC(C)=C[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4R,7aS)-4-(methoxymethoxy)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is UPNVKALRYSDZHY-OUAUKWLOSA-N. The full InChI is InChI=1S/C12H20O4/c1-8-5-9(14-7-13-4)11-10(6-8)15-12(2,3)16-11/h6,9-11H,5,7H2,1-4H3/t9-,10+,11-/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-(methoxymethoxy)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole?
(3aR,4R,7aS)-4-(methoxymethoxy)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 228.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-(methoxymethoxy)-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 10944207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).