17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone

C21H10O5S — CID 118099429

IUPAC17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone
SMILESCc1ccc2c(=O)c3sc4c(=O)c5cc(O)ccc5c(=O)c4c3c(=O)c2c1
InChIInChI=1S/C21H10O5S/c1-8-2-4-11-12(6-8)17(24)15-14-16(23)10-5-3-9(22)7-13(10)19(26)21(14)27-20(15)18(11)25/h2-7,22H,1H3
InChIKeyAXCXDEFCBCDWRY-UHFFFAOYSA-N
MW374.37 g/mol
LogP2.69
Rot. Bonds

About 17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone

17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone (PubChem CID 118099429) has the molecular formula C21H10O5S and a molecular weight of 374.37 g/mol. Its IUPAC name is 17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone.

Molecular Properties

Compound Name17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone
PubChem CID118099429
Molecular FormulaC21H10O5S
Molecular Weight374.37 g/mol
Exact Mass374.02
IUPAC Name17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone
SMILESCc1ccc2c(=O)c3sc4c(=O)c5cc(O)ccc5c(=O)c4c3c(=O)c2c1
InChIInChI=1S/C21H10O5S/c1-8-2-4-11-12(6-8)17(24)15-14-16(23)10-5-3-9(22)7-13(10)19(26)21(14)27-20(15)18(11)25/h2-7,22H,1H3
InChIKeyAXCXDEFCBCDWRY-UHFFFAOYSA-N
XLogP2.69
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone?
The IUPAC name of 17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone (CID 118099429) is 17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone.
What is the SMILES notation for 17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone?
The canonical SMILES for 17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone is Cc1ccc2c(=O)c3sc4c(=O)c5cc(O)ccc5c(=O)c4c3c(=O)c2c1.
What is the InChIKey of 17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone?
The InChIKey is AXCXDEFCBCDWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10O5S/c1-8-2-4-11-12(6-8)17(24)15-14-16(23)10-5-3-9(22)7-13(10)19(26)21(14)27-20(15)18(11)25/h2-7,22H,1H3.
What are the key properties of 17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone?
17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone has a molecular weight of 374.37 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone is sourced from PubChem (CID 118099429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).