(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone

C14H14O6 — CID 139050845

IUPAC(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
SMILESO=C1OC(=O)[C@@H]2CC[C@H]3C(=O)OC(=O)[C@H]4CC[C@H]1C2C43
InChIInChI=1S/C14H14O6/c15-11-5-1-2-6-10-8(14(18)20-12(6)16)4-3-7(9(5)10)13(17)19-11/h5-10H,1-4H2/t5-,6-,7+,8+,9?,10?
InChIKeyXFVAJDUPUAVANC-XKTNFCBFSA-N
MW278.26 g/mol
LogP0.44
Rot. Bonds

About (1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone

(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone (PubChem CID 139050845) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is (1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone.

Molecular Properties

Compound Name(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
PubChem CID139050845
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
SMILESO=C1OC(=O)[C@@H]2CC[C@H]3C(=O)OC(=O)[C@H]4CC[C@H]1C2C43
InChIInChI=1S/C14H14O6/c15-11-5-1-2-6-10-8(14(18)20-12(6)16)4-3-7(9(5)10)13(17)19-11/h5-10H,1-4H2/t5-,6-,7+,8+,9?,10?
InChIKeyXFVAJDUPUAVANC-XKTNFCBFSA-N
XLogP0.44
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone 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

(2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone
CID 59360171
(1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione
CID 95907328
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine
CID 159173546
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
(1S,4S,6R,9S)-tetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 124527531
(1R,4R,6S,9R)-tetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 97047562
5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 88902926
(3aS,6aR)-3a,4,6,6a-tetrahydrothieno[3,4-c]furan-1,3-dione
CID 46201434
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)sulfinyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 58986493
(3aR,5R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde
CID 89088865

Frequently Asked Questions

What is the IUPAC name of (1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone?
The IUPAC name of (1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone (CID 139050845) is (1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone.
What is the SMILES notation for (1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone?
The canonical SMILES for (1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone is O=C1OC(=O)[C@@H]2CC[C@H]3C(=O)OC(=O)[C@H]4CC[C@H]1C2C43.
What is the InChIKey of (1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone?
The InChIKey is XFVAJDUPUAVANC-XKTNFCBFSA-N. The full InChI is InChI=1S/C14H14O6/c15-11-5-1-2-6-10-8(14(18)20-12(6)16)4-3-7(9(5)10)13(17)19-11/h5-10H,1-4H2/t5-,6-,7+,8+,9?,10?.
What are the key properties of (1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone?
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone has a molecular weight of 278.26 g/mol, XLogP of 0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone is sourced from PubChem (CID 139050845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).