5-hydroxy-7,18-dimethyl-12,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14,16,18-octaene-3,10,21-trione

C21H12O6 — CID 53381853

IUPAC5-hydroxy-7,18-dimethyl-12,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14,16,18-octaene-3,10,21-trione
SMILESCc1cc(O)c2c(c1)C(=O)c1oc3c(c1C2=O)c(=O)oc1c(C)cccc13
InChIInChI=1S/C21H12O6/c1-8-6-11-13(12(22)7-8)17(24)14-15-19(26-20(14)16(11)23)10-5-3-4-9(2)18(10)27-21(15)25/h3-7,22H,1-2H3
InChIKeyAGTUEVQOLMJJTO-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.64
Rot. Bonds

About 5-hydroxy-7,18-dimethyl-12,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14,16,18-octaene-3,10,21-trione

5-hydroxy-7,18-dimethyl-12,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14,16,18-octaene-3,10,21-trione (PubChem CID 53381853) has the molecular formula C21H12O6 and a molecular weight of 360.32 g/mol. Its IUPAC name is 5-hydroxy-7,18-dimethyl-12,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14,16,18-octaene-3,10,21-trione.

Molecular Properties

Compound Name5-hydroxy-7,18-dimethyl-12,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14,16,18-octaene-3,10,21-trione
PubChem CID53381853
Molecular FormulaC21H12O6
Molecular Weight360.32 g/mol
Exact Mass360.06
IUPAC Name5-hydroxy-7,18-dimethyl-12,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14,16,18-octaene-3,10,21-trione
SMILESCc1cc(O)c2c(c1)C(=O)c1oc3c(c1C2=O)c(=O)oc1c(C)cccc13
InChIInChI=1S/C21H12O6/c1-8-6-11-13(12(22)7-8)17(24)14-15-19(26-20(14)16(11)23)10-5-3-4-9(2)18(10)27-21(15)25/h3-7,22H,1-2H3
InChIKeyAGTUEVQOLMJJTO-UHFFFAOYSA-N
XLogP3.64
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7,18-dimethyl-12,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14,16,18-octaene-3,10,21-trione?
The IUPAC name of 5-hydroxy-7,18-dimethyl-12,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14,16,18-octaene-3,10,21-trione (CID 53381853) is 5-hydroxy-7,18-dimethyl-12,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14,16,18-octaene-3,10,21-trione.
What is the SMILES notation for 5-hydroxy-7,18-dimethyl-12,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14,16,18-octaene-3,10,21-trione?
The canonical SMILES for 5-hydroxy-7,18-dimethyl-12,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14,16,18-octaene-3,10,21-trione is Cc1cc(O)c2c(c1)C(=O)c1oc3c(c1C2=O)c(=O)oc1c(C)cccc13.
What is the InChIKey of 5-hydroxy-7,18-dimethyl-12,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14,16,18-octaene-3,10,21-trione?
The InChIKey is AGTUEVQOLMJJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O6/c1-8-6-11-13(12(22)7-8)17(24)14-15-19(26-20(14)16(11)23)10-5-3-4-9(2)18(10)27-21(15)25/h3-7,22H,1-2H3.
What are the key properties of 5-hydroxy-7,18-dimethyl-12,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14,16,18-octaene-3,10,21-trione?
5-hydroxy-7,18-dimethyl-12,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14,16,18-octaene-3,10,21-trione has a molecular weight of 360.32 g/mol, XLogP of 3.64, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7,18-dimethyl-12,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14,16,18-octaene-3,10,21-trione is sourced from PubChem (CID 53381853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).