(3,5-dihydroxy-10,10-dimethyl-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-1-yl) acetate

C14H17NO5 — CID 91107592

IUPAC(3,5-dihydroxy-10,10-dimethyl-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-1-yl) acetate
SMILESCC(=O)OC12CC(=O)C(CC1(C)C)c1c(O)[nH]c(O)c12
InChIInChI=1S/C14H17NO5/c1-6(16)20-14-5-8(17)7(4-13(14,2)3)9-10(14)12(19)15-11(9)18/h7,15,18-19H,4-5H2,1-3H3
InChIKeyQQDJELUYPMYERH-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.67
Rot. Bonds1

About (3,5-dihydroxy-10,10-dimethyl-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-1-yl) acetate

(3,5-dihydroxy-10,10-dimethyl-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-1-yl) acetate (PubChem CID 91107592) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (3,5-dihydroxy-10,10-dimethyl-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-1-yl) acetate.

Molecular Properties

Compound Name(3,5-dihydroxy-10,10-dimethyl-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-1-yl) acetate
PubChem CID91107592
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(3,5-dihydroxy-10,10-dimethyl-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-1-yl) acetate
SMILESCC(=O)OC12CC(=O)C(CC1(C)C)c1c(O)[nH]c(O)c12
InChIInChI=1S/C14H17NO5/c1-6(16)20-14-5-8(17)7(4-13(14,2)3)9-10(14)12(19)15-11(9)18/h7,15,18-19H,4-5H2,1-3H3
InChIKeyQQDJELUYPMYERH-UHFFFAOYSA-N
XLogP1.67
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-10,10-dimethyl-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-1-yl) acetate?
The IUPAC name of (3,5-dihydroxy-10,10-dimethyl-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-1-yl) acetate (CID 91107592) is (3,5-dihydroxy-10,10-dimethyl-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-1-yl) acetate.
What is the SMILES notation for (3,5-dihydroxy-10,10-dimethyl-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-1-yl) acetate?
The canonical SMILES for (3,5-dihydroxy-10,10-dimethyl-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-1-yl) acetate is CC(=O)OC12CC(=O)C(CC1(C)C)c1c(O)[nH]c(O)c12.
What is the InChIKey of (3,5-dihydroxy-10,10-dimethyl-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-1-yl) acetate?
The InChIKey is QQDJELUYPMYERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-6(16)20-14-5-8(17)7(4-13(14,2)3)9-10(14)12(19)15-11(9)18/h7,15,18-19H,4-5H2,1-3H3.
What are the key properties of (3,5-dihydroxy-10,10-dimethyl-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-1-yl) acetate?
(3,5-dihydroxy-10,10-dimethyl-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-1-yl) acetate has a molecular weight of 279.29 g/mol, XLogP of 1.67, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-10,10-dimethyl-8-oxo-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-1-yl) acetate is sourced from PubChem (CID 91107592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).