5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone

C17H16O6 — CID 167292761

IUPAC5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone
SMILESO=C1OC(=O)C2C1CC13CCC2C1C1CC3C2C(=O)OC(=O)C12
InChIInChI=1S/C17H16O6/c18-13-7-4-17-2-1-5(9(7)14(19)22-13)12(17)6-3-8(17)11-10(6)15(20)23-16(11)21/h5-12H,1-4H2
InChIKeyMQYYYSGNYYSWLD-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.68
Rot. Bonds

About 5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone

5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone (PubChem CID 167292761) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone.

Molecular Properties

Compound Name5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone
PubChem CID167292761
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone
SMILESO=C1OC(=O)C2C1CC13CCC2C1C1CC3C2C(=O)OC(=O)C12
InChIInChI=1S/C17H16O6/c18-13-7-4-17-2-1-5(9(7)14(19)22-13)12(17)6-3-8(17)11-10(6)15(20)23-16(11)21/h5-12H,1-4H2
InChIKeyMQYYYSGNYYSWLD-UHFFFAOYSA-N
XLogP0.68
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone?
The IUPAC name of 5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone (CID 167292761) is 5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone.
What is the SMILES notation for 5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone?
The canonical SMILES for 5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone is O=C1OC(=O)C2C1CC13CCC2C1C1CC3C2C(=O)OC(=O)C12.
What is the InChIKey of 5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone?
The InChIKey is MQYYYSGNYYSWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c18-13-7-4-17-2-1-5(9(7)14(19)22-13)12(17)6-3-8(17)11-10(6)15(20)23-16(11)21/h5-12H,1-4H2.
What are the key properties of 5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone?
5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone has a molecular weight of 316.31 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone is sourced from PubChem (CID 167292761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).