(3aS,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione

C11H16O5 — CID 57092323

IUPAC(3aS,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione
SMILESCCOC1C(=O)C[C@@H]2OC(C)(C)O[C@@H]2C1=O
InChIInChI=1S/C11H16O5/c1-4-14-9-6(12)5-7-10(8(9)13)16-11(2,3)15-7/h7,9-10H,4-5H2,1-3H3/t7-,9?,10-/m0/s1
InChIKeyHVYMHNAGPAJYNX-JBVFEPGOSA-N
MW228.24 g/mol
LogP0.45
Rot. Bonds2

About (3aS,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione

(3aS,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione (PubChem CID 57092323) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (3aS,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione.

Molecular Properties

Compound Name(3aS,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione
PubChem CID57092323
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(3aS,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione
SMILESCCOC1C(=O)C[C@@H]2OC(C)(C)O[C@@H]2C1=O
InChIInChI=1S/C11H16O5/c1-4-14-9-6(12)5-7-10(8(9)13)16-11(2,3)15-7/h7,9-10H,4-5H2,1-3H3/t7-,9?,10-/m0/s1
InChIKeyHVYMHNAGPAJYNX-JBVFEPGOSA-N
XLogP0.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione?
The IUPAC name of (3aS,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione (CID 57092323) is (3aS,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione.
What is the SMILES notation for (3aS,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione?
The canonical SMILES for (3aS,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione is CCOC1C(=O)C[C@@H]2OC(C)(C)O[C@@H]2C1=O.
What is the InChIKey of (3aS,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione?
The InChIKey is HVYMHNAGPAJYNX-JBVFEPGOSA-N. The full InChI is InChI=1S/C11H16O5/c1-4-14-9-6(12)5-7-10(8(9)13)16-11(2,3)15-7/h7,9-10H,4-5H2,1-3H3/t7-,9?,10-/m0/s1.
What are the key properties of (3aS,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione?
(3aS,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione has a molecular weight of 228.24 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4,6-dione is sourced from PubChem (CID 57092323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).