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

C16H23NO7 — CID 44516527

IUPACethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(OC(C)=O)C=C[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C16H23NO7/c1-6-21-14(20)16(22-10(3)19)8-7-11(17-9(2)18)12-13(16)24-15(4,5)23-12/h7-8,11-13H,6H2,1-5H3,(H,17,18)/t11-,12+,13+,16+/m1/s1
InChIKeyNYQVCXLNXCVDJU-DVZHBHJUSA-N
MW341.36 g/mol
LogP0.45
Rot. Bonds4

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

ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (PubChem CID 44516527) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
PubChem CID44516527
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Nameethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(OC(C)=O)C=C[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C16H23NO7/c1-6-21-14(20)16(22-10(3)19)8-7-11(17-9(2)18)12-13(16)24-15(4,5)23-12/h7-8,11-13H,6H2,1-5H3,(H,17,18)/t11-,12+,13+,16+/m1/s1
InChIKeyNYQVCXLNXCVDJU-DVZHBHJUSA-N
XLogP0.45
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3aS,4S,7R,7aS)-7-acetamido-4-hydroxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 44138402
methyl (2R,3R,6S)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
CID 24886644
methyl (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
CID 135013046
dimethyl 2-[(2R,3R,6S)-3-acetamido-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-methoxycarbonyl-2,3-dihydropyran-6-yl]propanedioate
CID 101501214
ethyl (3aR,6R,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 44516204
ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-diethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 44516207
ethyl (3aS,4S,7R,7aS)-7-acetamido-2,2-diethyl-4-hydroxy-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 44516523
(3aR,6S,7R,7aS)-7-Acetylamino-6-tert-butoxycarbonylamino-2,2-dimethyl-3a,6,7,7a-tetrahydro-benzo[1,3]dioxole-4-carboxylic acid ethyl ester
CID 44516526
ethyl (3aR,6S,7S,7aS)-7-acetamido-2,2-dimethyl-6-pentan-3-yloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 44516851
ethyl (3aR,6S,7R,7aS)-7-acetamido-2,2-diethyl-6-methyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 58392613
ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 58392619
ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 58392625

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (CID 44516527) is ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is CCOC(=O)[C@]1(OC(C)=O)C=C[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The InChIKey is NYQVCXLNXCVDJU-DVZHBHJUSA-N. The full InChI is InChI=1S/C16H23NO7/c1-6-21-14(20)16(22-10(3)19)8-7-11(17-9(2)18)12-13(16)24-15(4,5)23-12/h7-8,11-13H,6H2,1-5H3,(H,17,18)/t11-,12+,13+,16+/m1/s1.
What are the key properties of ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 44516527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).