6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione

C19H12O6 — CID 5271147

IUPAC6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)C1Oc3cc(O)c(O)cc3C1CO2
InChIInChI=1S/C19H12O6/c20-12-5-10-11-7-24-19-15(18(11)25-14(10)6-13(12)21)16(22)8-3-1-2-4-9(8)17(19)23/h1-6,11,18,20-21H,7H2
InChIKeyAUWKQWPZURTNLP-UHFFFAOYSA-N
MW336.30 g/mol
LogP2.31
Rot. Bonds

About 6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione

6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione (PubChem CID 5271147) has the molecular formula C19H12O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is 6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione.

Molecular Properties

Compound Name6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione
PubChem CID5271147
Molecular FormulaC19H12O6
Molecular Weight336.30 g/mol
Exact Mass336.06
IUPAC Name6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)C1Oc3cc(O)c(O)cc3C1CO2
InChIInChI=1S/C19H12O6/c20-12-5-10-11-7-24-19-15(18(11)25-14(10)6-13(12)21)16(22)8-3-1-2-4-9(8)17(19)23/h1-6,11,18,20-21H,7H2
InChIKeyAUWKQWPZURTNLP-UHFFFAOYSA-N
XLogP2.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione?
The IUPAC name of 6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione (CID 5271147) is 6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione.
What is the SMILES notation for 6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione?
The canonical SMILES for 6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione is O=C1C2=C(C(=O)c3ccccc31)C1Oc3cc(O)c(O)cc3C1CO2.
What is the InChIKey of 6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione?
The InChIKey is AUWKQWPZURTNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O6/c20-12-5-10-11-7-24-19-15(18(11)25-14(10)6-13(12)21)16(22)8-3-1-2-4-9(8)17(19)23/h1-6,11,18,20-21H,7H2.
What are the key properties of 6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione?
6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione has a molecular weight of 336.30 g/mol, XLogP of 2.31, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione is sourced from PubChem (CID 5271147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).