6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone

C12H8O6 — CID 149335878

IUPAC6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone
SMILESO=C1OC(=O)C2C1C1CC13C1C(=O)OC(=O)C1C23
InChIInChI=1S/C12H8O6/c13-8-3-2-1-12(2)6(4(3)9(14)17-8)5-7(12)11(16)18-10(5)15/h2-7H,1H2
InChIKeyYDFNCSCJSNPXJC-UHFFFAOYSA-N
MW248.19 g/mol
LogP-0.73
Rot. Bonds

About 6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone

6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone (PubChem CID 149335878) has the molecular formula C12H8O6 and a molecular weight of 248.19 g/mol. Its IUPAC name is 6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone.

Molecular Properties

Compound Name6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone
PubChem CID149335878
Molecular FormulaC12H8O6
Molecular Weight248.19 g/mol
Exact Mass248.03
IUPAC Name6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone
SMILESO=C1OC(=O)C2C1C1CC13C1C(=O)OC(=O)C1C23
InChIInChI=1S/C12H8O6/c13-8-3-2-1-12(2)6(4(3)9(14)17-8)5-7(12)11(16)18-10(5)15/h2-7H,1H2
InChIKeyYDFNCSCJSNPXJC-UHFFFAOYSA-N
XLogP-0.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-0.73
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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Related Compounds

8,8,9-triamino-9-(8,9,9-triamino-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 163951311
CID 122607722
CID 122607722
CID 140695051
CID 140695051
CID 90088887
CID 90088887
(1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione
CID 14781082
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185
CID 88913373
CID 88913373
5,13-dioxahexacyclo[8.6.2.12,8.01,9.03,7.011,15]nonadecane-4,6,12,14-tetrone
CID 167292761
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
2'-(2,2,3,3-tetrafluorocyclobutyl)spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 576011
4,10-dioxatetracyclo[5.5.0.02,6.08,12]dodecane-3,5,9,11-tetrone
CID 12717041
(6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione
CID 163649355

Frequently Asked Questions

What is the IUPAC name of 6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone?
The IUPAC name of 6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone (CID 149335878) is 6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone.
What is the SMILES notation for 6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone?
The canonical SMILES for 6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone is O=C1OC(=O)C2C1C1CC13C1C(=O)OC(=O)C1C23.
What is the InChIKey of 6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone?
The InChIKey is YDFNCSCJSNPXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O6/c13-8-3-2-1-12(2)6(4(3)9(14)17-8)5-7(12)11(16)18-10(5)15/h2-7H,1H2.
What are the key properties of 6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone?
6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone has a molecular weight of 248.19 g/mol, XLogP of -0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone is sourced from PubChem (CID 149335878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).