4,6,12-trioxatetracyclo[8.3.2.12,8.01,9]hexadecane-7,11,13-trione

C13H14O6 — CID 130280331

IUPAC4,6,12-trioxatetracyclo[8.3.2.12,8.01,9]hexadecane-7,11,13-trione
SMILESO=C1OCOCC2CC1C1C3CCC21C(=O)OC3=O
InChIInChI=1S/C13H14O6/c14-10-8-3-6(4-17-5-18-10)13-2-1-7(9(8)13)11(15)19-12(13)16/h6-9H,1-5H2
InChIKeyOBCSAAWJUZYDKF-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.25
Rot. Bonds

About 4,6,12-trioxatetracyclo[8.3.2.12,8.01,9]hexadecane-7,11,13-trione

4,6,12-trioxatetracyclo[8.3.2.12,8.01,9]hexadecane-7,11,13-trione (PubChem CID 130280331) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 4,6,12-trioxatetracyclo[8.3.2.12,8.01,9]hexadecane-7,11,13-trione.

Molecular Properties

Compound Name4,6,12-trioxatetracyclo[8.3.2.12,8.01,9]hexadecane-7,11,13-trione
PubChem CID130280331
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name4,6,12-trioxatetracyclo[8.3.2.12,8.01,9]hexadecane-7,11,13-trione
SMILESO=C1OCOCC2CC1C1C3CCC21C(=O)OC3=O
InChIInChI=1S/C13H14O6/c14-10-8-3-6(4-17-5-18-10)13-2-1-7(9(8)13)11(15)19-12(13)16/h6-9H,1-5H2
InChIKeyOBCSAAWJUZYDKF-UHFFFAOYSA-N
XLogP0.25
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 ≤ 50.25
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 4,6,12-trioxatetracyclo[8.3.2.12,8.01,9]hexadecane-7,11,13-trione?
The IUPAC name of 4,6,12-trioxatetracyclo[8.3.2.12,8.01,9]hexadecane-7,11,13-trione (CID 130280331) is 4,6,12-trioxatetracyclo[8.3.2.12,8.01,9]hexadecane-7,11,13-trione.
What is the SMILES notation for 4,6,12-trioxatetracyclo[8.3.2.12,8.01,9]hexadecane-7,11,13-trione?
The canonical SMILES for 4,6,12-trioxatetracyclo[8.3.2.12,8.01,9]hexadecane-7,11,13-trione is O=C1OCOCC2CC1C1C3CCC21C(=O)OC3=O.
What is the InChIKey of 4,6,12-trioxatetracyclo[8.3.2.12,8.01,9]hexadecane-7,11,13-trione?
The InChIKey is OBCSAAWJUZYDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c14-10-8-3-6(4-17-5-18-10)13-2-1-7(9(8)13)11(15)19-12(13)16/h6-9H,1-5H2.
What are the key properties of 4,6,12-trioxatetracyclo[8.3.2.12,8.01,9]hexadecane-7,11,13-trione?
4,6,12-trioxatetracyclo[8.3.2.12,8.01,9]hexadecane-7,11,13-trione has a molecular weight of 266.25 g/mol, XLogP of 0.25, 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[8.3.2.12,8.01,9]hexadecane-7,11,13-trione is sourced from PubChem (CID 130280331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).