5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde

C13H14O6 — CID 144980589

IUPAC5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde
SMILESC=O.O=C1OC(=O)C2CC1C1C3COC(=O)C(C3)C21
InChIInChI=1S/C12H12O5.CH2O/c13-10-5-1-4(3-16-10)8-6-2-7(9(5)8)12(15)17-11(6)14;1-2/h4-9H,1-3H2;1H2
InChIKeyGKSCAWKLKCCULX-UHFFFAOYSA-N
MW266.25 g/mol
LogP-0.05
Rot. Bonds

About 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde

5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde (PubChem CID 144980589) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde.

Molecular Properties

Compound Name5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde
PubChem CID144980589
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde
SMILESC=O.O=C1OC(=O)C2CC1C1C3COC(=O)C(C3)C21
InChIInChI=1S/C12H12O5.CH2O/c13-10-5-1-4(3-16-10)8-6-2-7(9(5)8)12(15)17-11(6)14;1-2/h4-9H,1-3H2;1H2
InChIKeyGKSCAWKLKCCULX-UHFFFAOYSA-N
XLogP-0.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157351568
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;methane;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 158257387
3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone
CID 18716512
(1R,2R,6S,7R)-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 100967847
3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone
CID 146954781
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
5-methylidene-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,7-trione
CID 90181079
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
CID 139050845
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
CID 91262896
(10R)-10-methyl-5-oxatricyclo[5.2.1.03,8]decan-4-one
CID 58140396
(3aS,6S,7aR)-6-prop-1-en-2-yl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 10773721

Frequently Asked Questions

What is the IUPAC name of 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde?
The IUPAC name of 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde (CID 144980589) is 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde.
What is the SMILES notation for 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde?
The canonical SMILES for 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde is C=O.O=C1OC(=O)C2CC1C1C3COC(=O)C(C3)C21.
What is the InChIKey of 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde?
The InChIKey is GKSCAWKLKCCULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5.CH2O/c13-10-5-1-4(3-16-10)8-6-2-7(9(5)8)12(15)17-11(6)14;1-2/h4-9H,1-3H2;1H2.
What are the key properties of 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde?
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde has a molecular weight of 266.25 g/mol, XLogP of -0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10-trione;formaldehyde is sourced from PubChem (CID 144980589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).