[(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate

C15H21NO6 — CID 42611733

IUPAC[(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)[C@@H]2CC=CC[C@@H](N2)[C@H]1OC(C)=O
InChIInChI=1S/C15H21NO6/c1-8(17)20-13-11-6-4-5-7-12(16-11)14(21-9(2)18)15(13)22-10(3)19/h4-5,11-16H,6-7H2,1-3H3/t11-,12+,13-,14+,15?
InChIKeyYHDIPWHXHKMZBP-RRIFHVCJSA-N
MW311.33 g/mol
LogP0.47
Rot. Bonds3

About [(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate

[(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate (PubChem CID 42611733) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is [(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate.

Molecular Properties

Compound Name[(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate
PubChem CID42611733
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name[(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)[C@@H]2CC=CC[C@@H](N2)[C@H]1OC(C)=O
InChIInChI=1S/C15H21NO6/c1-8(17)20-13-11-6-4-5-7-12(16-11)14(21-9(2)18)15(13)22-10(3)19/h4-5,11-16H,6-7H2,1-3H3/t11-,12+,13-,14+,15?
InChIKeyYHDIPWHXHKMZBP-RRIFHVCJSA-N
XLogP0.47
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate with MolForge

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Related Compounds

[(1S,2R,4S,5R)-4-acetyloxy-3-methoxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
CID 14430947
[(2R,3R,5S,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate
CID 42611523
[(1R,6S,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate
CID 42611627
[(2R,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate
CID 42611730
[(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate
CID 101464317
[(1S,2R,4S,5R)-3,4-diacetyloxy-8-methyl-8-azabicyclo[3.2.1]oct-6-en-2-yl] acetate
CID 101713231

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate?
The IUPAC name of [(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate (CID 42611733) is [(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate.
What is the SMILES notation for [(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate?
The canonical SMILES for [(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate is CC(=O)OC1[C@@H](OC(C)=O)[C@@H]2CC=CC[C@@H](N2)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate?
The InChIKey is YHDIPWHXHKMZBP-RRIFHVCJSA-N. The full InChI is InChI=1S/C15H21NO6/c1-8(17)20-13-11-6-4-5-7-12(16-11)14(21-9(2)18)15(13)22-10(3)19/h4-5,11-16H,6-7H2,1-3H3/t11-,12+,13-,14+,15?.
What are the key properties of [(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate?
[(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate has a molecular weight of 311.33 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7R,9S)-8,9-diacetyloxy-10-azabicyclo[4.3.1]dec-3-en-7-yl] acetate is sourced from PubChem (CID 42611733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).