5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone

C20H8O5S — CID 118099376

IUPAC5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone
SMILESO=c1c2ccccc2c(=O)c2c1sc1c(=O)c3cccc(O)c3c(=O)c12
InChIInChI=1S/C20H8O5S/c21-11-7-3-6-10-12(11)18(25)14-13-15(22)8-4-1-2-5-9(8)16(23)19(13)26-20(14)17(10)24/h1-7,21H
InChIKeyONELBGSDMHCXAZ-UHFFFAOYSA-N
MW360.35 g/mol
LogP2.38
Rot. Bonds

About 5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone

5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone (PubChem CID 118099376) has the molecular formula C20H8O5S and a molecular weight of 360.35 g/mol. Its IUPAC name is 5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone.

Molecular Properties

Compound Name5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone
PubChem CID118099376
Molecular FormulaC20H8O5S
Molecular Weight360.35 g/mol
Exact Mass360.01
IUPAC Name5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone
SMILESO=c1c2ccccc2c(=O)c2c1sc1c(=O)c3cccc(O)c3c(=O)c12
InChIInChI=1S/C20H8O5S/c21-11-7-3-6-10-12(11)18(25)14-13-15(22)8-4-1-2-5-9(8)16(23)19(13)26-20(14)17(10)24/h1-7,21H
InChIKeyONELBGSDMHCXAZ-UHFFFAOYSA-N
XLogP2.38
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone?
The IUPAC name of 5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone (CID 118099376) is 5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone.
What is the SMILES notation for 5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone?
The canonical SMILES for 5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone is O=c1c2ccccc2c(=O)c2c1sc1c(=O)c3cccc(O)c3c(=O)c12.
What is the InChIKey of 5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone?
The InChIKey is ONELBGSDMHCXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8O5S/c21-11-7-3-6-10-12(11)18(25)14-13-15(22)8-4-1-2-5-9(8)16(23)19(13)26-20(14)17(10)24/h1-7,21H.
What are the key properties of 5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone?
5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone has a molecular weight of 360.35 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaene-3,10,14,21-tetrone is sourced from PubChem (CID 118099376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).