(3,5-dihydroxy-8,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-1-yl) acetate

C14H17NO4 — CID 91135938

IUPAC(3,5-dihydroxy-8,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-1-yl) acetate
SMILESCC(=O)OC12C=C(C)C(c3c(O)[nH]c(O)c31)C(C)C2
InChIInChI=1S/C14H17NO4/c1-6-4-14(19-8(3)16)5-7(2)9(6)10-11(14)13(18)15-12(10)17/h4,7,9,15,17-18H,5H2,1-3H3
InChIKeyFSXWFLGRZUURPZ-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.27
Rot. Bonds1

About (3,5-dihydroxy-8,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-1-yl) acetate

(3,5-dihydroxy-8,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-1-yl) acetate (PubChem CID 91135938) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (3,5-dihydroxy-8,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-1-yl) acetate.

Molecular Properties

Compound Name(3,5-dihydroxy-8,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-1-yl) acetate
PubChem CID91135938
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(3,5-dihydroxy-8,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-1-yl) acetate
SMILESCC(=O)OC12C=C(C)C(c3c(O)[nH]c(O)c31)C(C)C2
InChIInChI=1S/C14H17NO4/c1-6-4-14(19-8(3)16)5-7(2)9(6)10-11(14)13(18)15-12(10)17/h4,7,9,15,17-18H,5H2,1-3H3
InChIKeyFSXWFLGRZUURPZ-UHFFFAOYSA-N
XLogP2.27
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3,5-dihydroxy-8,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-1-yl) acetate?
The IUPAC name of (3,5-dihydroxy-8,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-1-yl) acetate (CID 91135938) is (3,5-dihydroxy-8,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-1-yl) acetate.
What is the SMILES notation for (3,5-dihydroxy-8,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-1-yl) acetate?
The canonical SMILES for (3,5-dihydroxy-8,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-1-yl) acetate is CC(=O)OC12C=C(C)C(c3c(O)[nH]c(O)c31)C(C)C2.
What is the InChIKey of (3,5-dihydroxy-8,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-1-yl) acetate?
The InChIKey is FSXWFLGRZUURPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-6-4-14(19-8(3)16)5-7(2)9(6)10-11(14)13(18)15-12(10)17/h4,7,9,15,17-18H,5H2,1-3H3.
What are the key properties of (3,5-dihydroxy-8,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-1-yl) acetate?
(3,5-dihydroxy-8,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-1-yl) acetate has a molecular weight of 263.29 g/mol, XLogP of 2.27, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-8,11-dimethyl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-1-yl) acetate is sourced from PubChem (CID 91135938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).