5-hydroxy-16-methyl-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

C21H10O5S — CID 122658770

IUPAC5-hydroxy-16-methyl-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
SMILESCc1cccc2c(=O)c3c(sc4c(=O)c5cccc(O)c5c(=O)c43)c(=O)c12
InChIInChI=1S/C21H10O5S/c1-8-4-2-5-9-12(8)19(26)21-14(16(9)23)15-18(25)13-10(6-3-7-11(13)22)17(24)20(15)27-21/h2-7,22H,1H3
InChIKeyMXRYBIYTHSBBDN-UHFFFAOYSA-N
MW374.37 g/mol
LogP2.69
Rot. Bonds

About 5-hydroxy-16-methyl-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-16-methyl-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 122658770) has the molecular formula C21H10O5S and a molecular weight of 374.37 g/mol. Its IUPAC name is 5-hydroxy-16-methyl-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-16-methyl-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 CID122658770
Molecular FormulaC21H10O5S
Molecular Weight374.37 g/mol
Exact Mass374.02
IUPAC Name5-hydroxy-16-methyl-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
SMILESCc1cccc2c(=O)c3c(sc4c(=O)c5cccc(O)c5c(=O)c43)c(=O)c12
InChIInChI=1S/C21H10O5S/c1-8-4-2-5-9-12(8)19(26)21-14(16(9)23)15-18(25)13-10(6-3-7-11(13)22)17(24)20(15)27-21/h2-7,22H,1H3
InChIKeyMXRYBIYTHSBBDN-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-16-methyl-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-16-methyl-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 122658770) is 5-hydroxy-16-methyl-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-16-methyl-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-16-methyl-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 Cc1cccc2c(=O)c3c(sc4c(=O)c5cccc(O)c5c(=O)c43)c(=O)c12.
What is the InChIKey of 5-hydroxy-16-methyl-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 MXRYBIYTHSBBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10O5S/c1-8-4-2-5-9-12(8)19(26)21-14(16(9)23)15-18(25)13-10(6-3-7-11(13)22)17(24)20(15)27-21/h2-7,22H,1H3.
What are the key properties of 5-hydroxy-16-methyl-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-16-methyl-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 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 5-hydroxy-16-methyl-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 122658770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).