ethyl (3aS,4S,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate

C16H25NO6 — CID 44516523

IUPACethyl (3aS,4S,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(O)C=C[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@@H]21
InChIInChI=1S/C16H25NO6/c1-5-15(6-2)22-12-11(17-10(4)18)8-9-16(20,13(12)23-15)14(19)21-7-3/h8-9,11-13,20H,5-7H2,1-4H3,(H,17,18)/t11-,12+,13+,16+/m1/s1
InChIKeyKXMNUTAAYHZCHH-DVZHBHJUSA-N
MW327.38 g/mol
LogP0.66
Rot. Bonds5

About ethyl (3aS,4S,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate

ethyl (3aS,4S,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (PubChem CID 44516523) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl (3aS,4S,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
PubChem CID44516523
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Nameethyl (3aS,4S,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(O)C=C[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@@H]21
InChIInChI=1S/C16H25NO6/c1-5-15(6-2)22-12-11(17-10(4)18)8-9-16(20,13(12)23-15)14(19)21-7-3/h8-9,11-13,20H,5-7H2,1-4H3,(H,17,18)/t11-,12+,13+,16+/m1/s1
InChIKeyKXMNUTAAYHZCHH-DVZHBHJUSA-N
XLogP0.66
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.66
H-Bond Donors ≤ 52
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,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (CID 44516523) is ethyl (3aS,4S,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is CCOC(=O)[C@]1(O)C=C[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@@H]21.
What is the InChIKey of ethyl (3aS,4S,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The InChIKey is KXMNUTAAYHZCHH-DVZHBHJUSA-N. The full InChI is InChI=1S/C16H25NO6/c1-5-15(6-2)22-12-11(17-10(4)18)8-9-16(20,13(12)23-15)14(19)21-7-3/h8-9,11-13,20H,5-7H2,1-4H3,(H,17,18)/t11-,12+,13+,16+/m1/s1.
What are the key properties of ethyl (3aS,4S,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
ethyl (3aS,4S,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 44516523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).