4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione

C13H14O6 — CID 89105767

IUPAC4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione
SMILESO=C1OCOCC2C3CCC(C12)C1C(=O)OC(=O)C31
InChIInChI=1S/C13H14O6/c14-11-8-6-2-1-5(7(8)3-17-4-18-11)9-10(6)13(16)19-12(9)15/h5-10H,1-4H2
InChIKeyBFZZUSOEIAFYEQ-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.11
Rot. Bonds

About 4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione

4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione (PubChem CID 89105767) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione.

Molecular Properties

Compound Name4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione
PubChem CID89105767
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione
SMILESO=C1OCOCC2C3CCC(C12)C1C(=O)OC(=O)C31
InChIInChI=1S/C13H14O6/c14-11-8-6-2-1-5(7(8)3-17-4-18-11)9-10(6)13(16)19-12(9)15/h5-10H,1-4H2
InChIKeyBFZZUSOEIAFYEQ-UHFFFAOYSA-N
XLogP0.11
TPSA78.90 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 ≤ 50.11
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

(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185
(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98064195
(1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione
CID 154715926
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 22034559
(3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone
CID 130312731
4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone;4,11-dioxatetracyclo[6.5.1.02,7.09,13]tetradecane-3,5,10,12-tetrone;4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4,10-dioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone
CID 159741638
(1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
CID 11287707
5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 89105780
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048070
4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 549393

Frequently Asked Questions

What is the IUPAC name of 4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione?
The IUPAC name of 4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione (CID 89105767) is 4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione.
What is the SMILES notation for 4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione?
The canonical SMILES for 4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione is O=C1OCOCC2C3CCC(C12)C1C(=O)OC(=O)C31.
What is the InChIKey of 4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione?
The InChIKey is BFZZUSOEIAFYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c14-11-8-6-2-1-5(7(8)3-17-4-18-11)9-10(6)13(16)19-12(9)15/h5-10H,1-4H2.
What are the key properties of 4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione?
4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione has a molecular weight of 266.25 g/mol, XLogP of 0.11, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,12-trioxatetracyclo[7.5.2.02,8.010,14]hexadecane-3,11,13-trione is sourced from PubChem (CID 89105767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).