9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide

C14H6N2O6S2 — CID 616527

IUPAC9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide
SMILESO=S1(=O)N=c2ccc3c4c(c5ccccc5c(c24)O1)OS(=O)(=O)N=3
InChIInChI=1S/C14H6N2O6S2/c17-23(18)15-9-5-6-10-12-11(9)13(21-23)7-3-1-2-4-8(7)14(12)22-24(19,20)16-10/h1-6H
InChIKeyUETSSTUCMYSOAS-UHFFFAOYSA-N
MW362.34 g/mol
LogP0.51
Rot. Bonds

About 9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide

9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide (PubChem CID 616527) has the molecular formula C14H6N2O6S2 and a molecular weight of 362.34 g/mol. Its IUPAC name is 9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide.

Molecular Properties

Compound Name9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide
PubChem CID616527
Molecular FormulaC14H6N2O6S2
Molecular Weight362.34 g/mol
Exact Mass361.97
IUPAC Name9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide
SMILESO=S1(=O)N=c2ccc3c4c(c5ccccc5c(c24)O1)OS(=O)(=O)N=3
InChIInChI=1S/C14H6N2O6S2/c17-23(18)15-9-5-6-10-12-11(9)13(21-23)7-3-1-2-4-8(7)14(12)22-24(19,20)16-10/h1-6H
InChIKeyUETSSTUCMYSOAS-UHFFFAOYSA-N
XLogP0.51
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide?
The IUPAC name of 9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide (CID 616527) is 9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide.
What is the SMILES notation for 9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide?
The canonical SMILES for 9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide is O=S1(=O)N=c2ccc3c4c(c5ccccc5c(c24)O1)OS(=O)(=O)N=3.
What is the InChIKey of 9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide?
The InChIKey is UETSSTUCMYSOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N2O6S2/c17-23(18)15-9-5-6-10-12-11(9)13(21-23)7-3-1-2-4-8(7)14(12)22-24(19,20)16-10/h1-6H.
What are the key properties of 9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide?
9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide has a molecular weight of 362.34 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-dioxa-10lambda6,17lambda6-dithia-11,16-diazapentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),11,13,15-octaene 10,10,17,17-tetraoxide is sourced from PubChem (CID 616527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).