6,17-dihydroxy-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

C20H8O6S — CID 73052318

IUPAC6,17-dihydroxy-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
SMILESO=c1c2cc(O)ccc2c(=O)c2c1sc1c(=O)c3ccc(O)cc3c(=O)c12
InChIInChI=1S/C20H8O6S/c21-7-2-4-10-11(5-7)16(24)14-13-15(23)9-3-1-8(22)6-12(9)18(26)20(13)27-19(14)17(10)25/h1-6,21-22H
InChIKeyVAWRQNDCSSUCAG-UHFFFAOYSA-N
MW376.35 g/mol
LogP2.09
Rot. Bonds

About 6,17-dihydroxy-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

6,17-dihydroxy-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 73052318) has the molecular formula C20H8O6S and a molecular weight of 376.35 g/mol. Its IUPAC name is 6,17-dihydroxy-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 Name6,17-dihydroxy-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 CID73052318
Molecular FormulaC20H8O6S
Molecular Weight376.35 g/mol
Exact Mass376.00
IUPAC Name6,17-dihydroxy-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
SMILESO=c1c2cc(O)ccc2c(=O)c2c1sc1c(=O)c3ccc(O)cc3c(=O)c12
InChIInChI=1S/C20H8O6S/c21-7-2-4-10-11(5-7)16(24)14-13-15(23)9-3-1-8(22)6-12(9)18(26)20(13)27-19(14)17(10)25/h1-6,21-22H
InChIKeyVAWRQNDCSSUCAG-UHFFFAOYSA-N
XLogP2.09
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6,17-dihydroxy-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 6,17-dihydroxy-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 6,17-dihydroxy-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 73052318) is 6,17-dihydroxy-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 6,17-dihydroxy-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 6,17-dihydroxy-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 O=c1c2cc(O)ccc2c(=O)c2c1sc1c(=O)c3ccc(O)cc3c(=O)c12.
What is the InChIKey of 6,17-dihydroxy-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 VAWRQNDCSSUCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8O6S/c21-7-2-4-10-11(5-7)16(24)14-13-15(23)9-3-1-8(22)6-12(9)18(26)20(13)27-19(14)17(10)25/h1-6,21-22H.
What are the key properties of 6,17-dihydroxy-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?
6,17-dihydroxy-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 376.35 g/mol, XLogP of 2.09, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17-dihydroxy-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 73052318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).