(1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one

C13H9NO2S2 — CID 7274345

IUPAC(1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one
SMILESO=c1[nH]c2c(s1)[C@H]1C(=CS2)COc2ccccc21
InChIInChI=1S/C13H9NO2S2/c15-13-14-12-11(18-13)10-7(6-17-12)5-16-9-4-2-1-3-8(9)10/h1-4,6,10H,5H2,(H,14,15)/t10-/m0/s1
InChIKeyNHTNNHIEPKETGO-JTQLQIEISA-N
MW275.35 g/mol
LogP2.95
Rot. Bonds

About (1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one

(1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one (PubChem CID 7274345) has the molecular formula C13H9NO2S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one.

Molecular Properties

Compound Name(1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one
PubChem CID7274345
Molecular FormulaC13H9NO2S2
Molecular Weight275.35 g/mol
Exact Mass275.01
IUPAC Name(1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one
SMILESO=c1[nH]c2c(s1)[C@H]1C(=CS2)COc2ccccc21
InChIInChI=1S/C13H9NO2S2/c15-13-14-12-11(18-13)10-7(6-17-12)5-16-9-4-2-1-3-8(9)10/h1-4,6,10H,5H2,(H,14,15)/t10-/m0/s1
InChIKeyNHTNNHIEPKETGO-JTQLQIEISA-N
XLogP2.95
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Analyze (1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one?
The IUPAC name of (1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one (CID 7274345) is (1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one.
What is the SMILES notation for (1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one?
The canonical SMILES for (1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one is O=c1[nH]c2c(s1)[C@H]1C(=CS2)COc2ccccc21.
What is the InChIKey of (1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one?
The InChIKey is NHTNNHIEPKETGO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H9NO2S2/c15-13-14-12-11(18-13)10-7(6-17-12)5-16-9-4-2-1-3-8(9)10/h1-4,6,10H,5H2,(H,14,15)/t10-/m0/s1.
What are the key properties of (1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one?
(1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one has a molecular weight of 275.35 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10,13(17)-pentaen-15-one is sourced from PubChem (CID 7274345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).