ethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate

C14H20O6 — CID 70952286

IUPACethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(OC(C)=O)C=CC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H20O6/c1-5-17-12(16)14(18-9(2)15)8-6-7-10-11(14)20-13(3,4)19-10/h6,8,10-11H,5,7H2,1-4H3/t10-,11-,14-/m0/s1
InChIKeyHTFMGGRVGBNRRC-MJVIPROJSA-N
MW284.31 g/mol
LogP1.33
Rot. Bonds3

About ethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate

ethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (PubChem CID 70952286) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
PubChem CID70952286
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nameethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(OC(C)=O)C=CC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H20O6/c1-5-17-12(16)14(18-9(2)15)8-6-7-10-11(14)20-13(3,4)19-10/h6,8,10-11H,5,7H2,1-4H3/t10-,11-,14-/m0/s1
InChIKeyHTFMGGRVGBNRRC-MJVIPROJSA-N
XLogP1.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (CID 70952286) is ethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is CCOC(=O)[C@]1(OC(C)=O)C=CC[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of ethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The InChIKey is HTFMGGRVGBNRRC-MJVIPROJSA-N. The full InChI is InChI=1S/C14H20O6/c1-5-17-12(16)14(18-9(2)15)8-6-7-10-11(14)20-13(3,4)19-10/h6,8,10-11H,5,7H2,1-4H3/t10-,11-,14-/m0/s1.
What are the key properties of ethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
ethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 70952286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).