3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide

C15H11NO6 — CID 171869198

IUPAC3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide
SMILESNC(=O)C(O)C(O)c1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C15H11NO6/c16-13(19)12(18)11(17)7-4-5-9-10-6(7)2-1-3-8(10)14(20)22-15(9)21/h1-5,11-12,17-18H,(H2,16,19)
InChIKeyFGXRFVWGQPMPNI-UHFFFAOYSA-N
MW301.25 g/mol
LogP0.03
Rot. Bonds3

About 3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide

3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide (PubChem CID 171869198) has the molecular formula C15H11NO6 and a molecular weight of 301.25 g/mol. Its IUPAC name is 3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide.

Molecular Properties

Compound Name3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide
PubChem CID171869198
Molecular FormulaC15H11NO6
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Name3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide
SMILESNC(=O)C(O)C(O)c1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C15H11NO6/c16-13(19)12(18)11(17)7-4-5-9-10-6(7)2-1-3-8(10)14(20)22-15(9)21/h1-5,11-12,17-18H,(H2,16,19)
InChIKeyFGXRFVWGQPMPNI-UHFFFAOYSA-N
XLogP0.03
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide?
The IUPAC name of 3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide (CID 171869198) is 3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide.
What is the SMILES notation for 3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide?
The canonical SMILES for 3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide is NC(=O)C(O)C(O)c1ccc2c3c(cccc13)C(=O)OC2=O.
What is the InChIKey of 3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide?
The InChIKey is FGXRFVWGQPMPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO6/c16-13(19)12(18)11(17)7-4-5-9-10-6(7)2-1-3-8(10)14(20)22-15(9)21/h1-5,11-12,17-18H,(H2,16,19).
What are the key properties of 3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide?
3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide has a molecular weight of 301.25 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide is sourced from PubChem (CID 171869198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).