N-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide

C16H27NO4 — CID 70952349

IUPACN-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C[C@H]2OC(C)(C)O[C@H]2[C@H]1NC(C)=O
InChIInChI=1S/C16H27NO4/c1-6-11(7-2)19-12-8-9-13-15(14(12)17-10(3)18)21-16(4,5)20-13/h8-9,11-15H,6-7H2,1-5H3,(H,17,18)/t12-,13-,14+,15-/m1/s1
InChIKeyNHHVNLHRCWWUJT-APIJFGDWSA-N
MW297.40 g/mol
LogP2.15
Rot. Bonds5

About N-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide

N-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide (PubChem CID 70952349) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is N-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide
PubChem CID70952349
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC NameN-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C[C@H]2OC(C)(C)O[C@H]2[C@H]1NC(C)=O
InChIInChI=1S/C16H27NO4/c1-6-11(7-2)19-12-8-9-13-15(14(12)17-10(3)18)21-16(4,5)20-13/h8-9,11-15H,6-7H2,1-5H3,(H,17,18)/t12-,13-,14+,15-/m1/s1
InChIKeyNHHVNLHRCWWUJT-APIJFGDWSA-N
XLogP2.15
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide?
The IUPAC name of N-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide (CID 70952349) is N-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide.
What is the SMILES notation for N-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide?
The canonical SMILES for N-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide is CCC(CC)O[C@@H]1C=C[C@H]2OC(C)(C)O[C@H]2[C@H]1NC(C)=O.
What is the InChIKey of N-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide?
The InChIKey is NHHVNLHRCWWUJT-APIJFGDWSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-11(7-2)19-12-8-9-13-15(14(12)17-10(3)18)21-16(4,5)20-13/h8-9,11-15H,6-7H2,1-5H3,(H,17,18)/t12-,13-,14+,15-/m1/s1.
What are the key properties of N-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide?
N-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide has a molecular weight of 297.40 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,5R,7aR)-2,2-dimethyl-5-pentan-3-yloxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]acetamide is sourced from PubChem (CID 70952349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).