(1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene

C11H15N3O4 — CID 139190242

IUPAC(1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene
SMILESCC1(C)O[C@@H]2O[C@H]3Cn4nncc4CO[C@H]3[C@@H]2O1
InChIInChI=1S/C11H15N3O4/c1-11(2)17-9-8-7(16-10(9)18-11)4-14-6(5-15-8)3-12-13-14/h3,7-10H,4-5H2,1-2H3/t7-,8+,9-,10-/m0/s1
InChIKeyBGVCOZCUXYWSRY-JXUBOQSCSA-N
MW253.26 g/mol
LogP0.05
Rot. Bonds

About (1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene

(1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene (PubChem CID 139190242) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is (1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene.

Molecular Properties

Compound Name(1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene
PubChem CID139190242
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name(1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene
SMILESCC1(C)O[C@@H]2O[C@H]3Cn4nncc4CO[C@H]3[C@@H]2O1
InChIInChI=1S/C11H15N3O4/c1-11(2)17-9-8-7(16-10(9)18-11)4-14-6(5-15-8)3-12-13-14/h3,7-10H,4-5H2,1-2H3/t7-,8+,9-,10-/m0/s1
InChIKeyBGVCOZCUXYWSRY-JXUBOQSCSA-N
XLogP0.05
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene?
The IUPAC name of (1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene (CID 139190242) is (1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene.
What is the SMILES notation for (1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene?
The canonical SMILES for (1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene is CC1(C)O[C@@H]2O[C@H]3Cn4nncc4CO[C@H]3[C@@H]2O1.
What is the InChIKey of (1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene?
The InChIKey is BGVCOZCUXYWSRY-JXUBOQSCSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-11(2)17-9-8-7(16-10(9)18-11)4-14-6(5-15-8)3-12-13-14/h3,7-10H,4-5H2,1-2H3/t7-,8+,9-,10-/m0/s1.
What are the key properties of (1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene?
(1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene has a molecular weight of 253.26 g/mol, XLogP of 0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S,15S)-13,13-dimethyl-9,12,14,16-tetraoxa-3,4,5-triazatetracyclo[8.6.0.03,7.011,15]hexadeca-4,6-diene is sourced from PubChem (CID 139190242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).