(1R,2S,5S,6R,8R,11S)-5-(azidomethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione

C15H21N3O3 — CID 10946228

IUPAC(1R,2S,5S,6R,8R,11S)-5-(azidomethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
SMILESCC(C)[C@H]1[C@@H]2C(=O)O[C@H]1C(=O)[C@@]1(C)[C@@H](CN=[N+]=[N-])CC[C@@H]21
InChIInChI=1S/C15H21N3O3/c1-7(2)10-11-9-5-4-8(6-17-18-16)15(9,3)13(19)12(10)21-14(11)20/h7-12H,4-6H2,1-3H3/t8-,9+,10+,11-,12-,15+/m1/s1
InChIKeyBLLRPJOEAQPEAY-MIDHOLSSSA-N
MW291.35 g/mol
LogP2.73
Rot. Bonds3

About (1R,2S,5S,6R,8R,11S)-5-(azidomethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione

(1R,2S,5S,6R,8R,11S)-5-(azidomethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione (PubChem CID 10946228) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (1R,2S,5S,6R,8R,11S)-5-(azidomethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione.

Molecular Properties

Compound Name(1R,2S,5S,6R,8R,11S)-5-(azidomethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
PubChem CID10946228
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(1R,2S,5S,6R,8R,11S)-5-(azidomethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
SMILESCC(C)[C@H]1[C@@H]2C(=O)O[C@H]1C(=O)[C@@]1(C)[C@@H](CN=[N+]=[N-])CC[C@@H]21
InChIInChI=1S/C15H21N3O3/c1-7(2)10-11-9-5-4-8(6-17-18-16)15(9,3)13(19)12(10)21-14(11)20/h7-12H,4-6H2,1-3H3/t8-,9+,10+,11-,12-,15+/m1/s1
InChIKeyBLLRPJOEAQPEAY-MIDHOLSSSA-N
XLogP2.73
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,8R,11S)-5-(azidomethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione?
The IUPAC name of (1R,2S,5S,6R,8R,11S)-5-(azidomethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione (CID 10946228) is (1R,2S,5S,6R,8R,11S)-5-(azidomethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione.
What is the SMILES notation for (1R,2S,5S,6R,8R,11S)-5-(azidomethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione?
The canonical SMILES for (1R,2S,5S,6R,8R,11S)-5-(azidomethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione is CC(C)[C@H]1[C@@H]2C(=O)O[C@H]1C(=O)[C@@]1(C)[C@@H](CN=[N+]=[N-])CC[C@@H]21.
What is the InChIKey of (1R,2S,5S,6R,8R,11S)-5-(azidomethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione?
The InChIKey is BLLRPJOEAQPEAY-MIDHOLSSSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-7(2)10-11-9-5-4-8(6-17-18-16)15(9,3)13(19)12(10)21-14(11)20/h7-12H,4-6H2,1-3H3/t8-,9+,10+,11-,12-,15+/m1/s1.
What are the key properties of (1R,2S,5S,6R,8R,11S)-5-(azidomethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione?
(1R,2S,5S,6R,8R,11S)-5-(azidomethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione has a molecular weight of 291.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,8R,11S)-5-(azidomethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione is sourced from PubChem (CID 10946228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).