(1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid

C13H17NO6 — CID 11033354

IUPAC(1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)C[C@H]2OC[C@H]3OC(=O)N(C)[C@H]3[C@H]2O1
InChIInChI=1S/C13H17NO6/c1-3-4-13(11(15)16)5-7-10(20-13)9-8(6-18-7)19-12(17)14(9)2/h3,7-10H,1,4-6H2,2H3,(H,15,16)/t7-,8-,9-,10+,13+/m1/s1
InChIKeyVEJYHQVPYCXZBZ-LGMRYKSHSA-N
MW283.28 g/mol
LogP0.39
Rot. Bonds3

About (1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid

(1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid (PubChem CID 11033354) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is (1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid
PubChem CID11033354
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name(1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)C[C@H]2OC[C@H]3OC(=O)N(C)[C@H]3[C@H]2O1
InChIInChI=1S/C13H17NO6/c1-3-4-13(11(15)16)5-7-10(20-13)9-8(6-18-7)19-12(17)14(9)2/h3,7-10H,1,4-6H2,2H3,(H,15,16)/t7-,8-,9-,10+,13+/m1/s1
InChIKeyVEJYHQVPYCXZBZ-LGMRYKSHSA-N
XLogP0.39
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid?
The IUPAC name of (1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid (CID 11033354) is (1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid.
What is the SMILES notation for (1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid?
The canonical SMILES for (1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid is C=CC[C@@]1(C(=O)O)C[C@H]2OC[C@H]3OC(=O)N(C)[C@H]3[C@H]2O1.
What is the InChIKey of (1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid?
The InChIKey is VEJYHQVPYCXZBZ-LGMRYKSHSA-N. The full InChI is InChI=1S/C13H17NO6/c1-3-4-13(11(15)16)5-7-10(20-13)9-8(6-18-7)19-12(17)14(9)2/h3,7-10H,1,4-6H2,2H3,(H,15,16)/t7-,8-,9-,10+,13+/m1/s1.
What are the key properties of (1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid?
(1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,9R,11S)-3-methyl-4-oxo-11-prop-2-enyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylic acid is sourced from PubChem (CID 11033354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).