6-hydroxy-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9,13(16)-tetraene-3,4-dione

C15H12O4 — CID 163920583

IUPAC6-hydroxy-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9,13(16)-tetraene-3,4-dione
SMILESO=C1C=C(O)C2=C(C1=O)C1OCC3=C1C(=CCC3)C2
InChIInChI=1S/C15H12O4/c16-10-5-11(17)14(18)13-9(10)4-7-2-1-3-8-6-19-15(13)12(7)8/h2,5,15-16H,1,3-4,6H2
InChIKeyXRRGSBXRTOXNGF-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.70
Rot. Bonds

About 6-hydroxy-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9,13(16)-tetraene-3,4-dione

6-hydroxy-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9,13(16)-tetraene-3,4-dione (PubChem CID 163920583) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 6-hydroxy-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9,13(16)-tetraene-3,4-dione.

Molecular Properties

Compound Name6-hydroxy-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9,13(16)-tetraene-3,4-dione
PubChem CID163920583
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name6-hydroxy-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9,13(16)-tetraene-3,4-dione
SMILESO=C1C=C(O)C2=C(C1=O)C1OCC3=C1C(=CCC3)C2
InChIInChI=1S/C15H12O4/c16-10-5-11(17)14(18)13-9(10)4-7-2-1-3-8-6-19-15(13)12(7)8/h2,5,15-16H,1,3-4,6H2
InChIKeyXRRGSBXRTOXNGF-UHFFFAOYSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-5-methoxy-3,4,5,6-tetrahydro-2H-naphthalen-1-one
CID 141228599
4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione
CID 176639772

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9,13(16)-tetraene-3,4-dione?
The IUPAC name of 6-hydroxy-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9,13(16)-tetraene-3,4-dione (CID 163920583) is 6-hydroxy-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9,13(16)-tetraene-3,4-dione.
What is the SMILES notation for 6-hydroxy-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9,13(16)-tetraene-3,4-dione?
The canonical SMILES for 6-hydroxy-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9,13(16)-tetraene-3,4-dione is O=C1C=C(O)C2=C(C1=O)C1OCC3=C1C(=CCC3)C2.
What is the InChIKey of 6-hydroxy-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9,13(16)-tetraene-3,4-dione?
The InChIKey is XRRGSBXRTOXNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c16-10-5-11(17)14(18)13-9(10)4-7-2-1-3-8-6-19-15(13)12(7)8/h2,5,15-16H,1,3-4,6H2.
What are the key properties of 6-hydroxy-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9,13(16)-tetraene-3,4-dione?
6-hydroxy-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9,13(16)-tetraene-3,4-dione has a molecular weight of 256.26 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9,13(16)-tetraene-3,4-dione is sourced from PubChem (CID 163920583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).