14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione

C21H12O5S — CID 144562583

IUPAC14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione
SMILESCOc1ccc2c(c1)C(=O)c1c(sc3c1C(=O)c1ccccc1C3=O)C2O
InChIInChI=1S/C21H12O5S/c1-26-9-6-7-12-13(8-9)17(23)15-14-16(22)10-4-2-3-5-11(10)18(24)20(14)27-21(15)19(12)25/h2-8,19,25H,1H3
InChIKeyWFVVXIIYYRAKFA-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.16
Rot. Bonds1

About 14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione

14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione (PubChem CID 144562583) has the molecular formula C21H12O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is 14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione.

Molecular Properties

Compound Name14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione
PubChem CID144562583
Molecular FormulaC21H12O5S
Molecular Weight376.39 g/mol
Exact Mass376.04
IUPAC Name14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione
SMILESCOc1ccc2c(c1)C(=O)c1c(sc3c1C(=O)c1ccccc1C3=O)C2O
InChIInChI=1S/C21H12O5S/c1-26-9-6-7-12-13(8-9)17(23)15-14-16(22)10-4-2-3-5-11(10)18(24)20(14)27-21(15)19(12)25/h2-8,19,25H,1H3
InChIKeyWFVVXIIYYRAKFA-UHFFFAOYSA-N
XLogP3.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione?
The IUPAC name of 14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione (CID 144562583) is 14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione.
What is the SMILES notation for 14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione?
The canonical SMILES for 14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione is COc1ccc2c(c1)C(=O)c1c(sc3c1C(=O)c1ccccc1C3=O)C2O.
What is the InChIKey of 14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione?
The InChIKey is WFVVXIIYYRAKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O5S/c1-26-9-6-7-12-13(8-9)17(23)15-14-16(22)10-4-2-3-5-11(10)18(24)20(14)27-21(15)19(12)25/h2-8,19,25H,1H3.
What are the key properties of 14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione?
14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione has a molecular weight of 376.39 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione is sourced from PubChem (CID 144562583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).