(3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one

C12H20O6 — CID 11054391

IUPAC(3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESCOCO[C@@H]1CC(=O)[C@H](CO)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O6/c1-12(2)17-10-7(5-13)8(14)4-9(11(10)18-12)16-6-15-3/h7,9-11,13H,4-6H2,1-3H3/t7-,9+,10+,11+/m0/s1
InChIKeyDXFVVJBLSKINRX-AYHFEMFVSA-N
MW260.29 g/mol
LogP0.08
Rot. Bonds4

About (3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one

(3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (PubChem CID 11054391) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
PubChem CID11054391
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESCOCO[C@@H]1CC(=O)[C@H](CO)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O6/c1-12(2)17-10-7(5-13)8(14)4-9(11(10)18-12)16-6-15-3/h7,9-11,13H,4-6H2,1-3H3/t7-,9+,10+,11+/m0/s1
InChIKeyDXFVVJBLSKINRX-AYHFEMFVSA-N
XLogP0.08
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (CID 11054391) is (3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is COCO[C@@H]1CC(=O)[C@H](CO)[C@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is DXFVVJBLSKINRX-AYHFEMFVSA-N. The full InChI is InChI=1S/C12H20O6/c1-12(2)17-10-7(5-13)8(14)4-9(11(10)18-12)16-6-15-3/h7,9-11,13H,4-6H2,1-3H3/t7-,9+,10+,11+/m0/s1.
What are the key properties of (3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
(3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 260.29 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-4-(hydroxymethyl)-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 11054391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).