12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone

C16H6O7 — CID 57145576

IUPAC12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
SMILESO=C1OC(=O)c2ccc3c(O)c2C(=O)OC(=O)c2cc-3ccc21
InChIInChI=1S/C16H6O7/c17-12-7-3-4-9-11(12)16(21)23-15(20)10-5-6(7)1-2-8(10)13(18)22-14(9)19/h1-5,17H
InChIKeyNNZOSQLQXSIBMZ-UHFFFAOYSA-N
MW310.22 g/mol
LogP1.68
Rot. Bonds

About 12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone

12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone (PubChem CID 57145576) has the molecular formula C16H6O7 and a molecular weight of 310.22 g/mol. Its IUPAC name is 12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone.

Molecular Properties

Compound Name12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
PubChem CID57145576
Molecular FormulaC16H6O7
Molecular Weight310.22 g/mol
Exact Mass310.01
IUPAC Name12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
SMILESO=C1OC(=O)c2ccc3c(O)c2C(=O)OC(=O)c2cc-3ccc21
InChIInChI=1S/C16H6O7/c17-12-7-3-4-9-11(12)16(21)23-15(20)10-5-6(7)1-2-8(10)13(18)22-14(9)19/h1-5,17H
InChIKeyNNZOSQLQXSIBMZ-UHFFFAOYSA-N
XLogP1.68
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone?
The IUPAC name of 12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone (CID 57145576) is 12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone.
What is the SMILES notation for 12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone?
The canonical SMILES for 12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone is O=C1OC(=O)c2ccc3c(O)c2C(=O)OC(=O)c2cc-3ccc21.
What is the InChIKey of 12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone?
The InChIKey is NNZOSQLQXSIBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6O7/c17-12-7-3-4-9-11(12)16(21)23-15(20)10-5-6(7)1-2-8(10)13(18)22-14(9)19/h1-5,17H.
What are the key properties of 12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone?
12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone has a molecular weight of 310.22 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone is sourced from PubChem (CID 57145576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).