1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione

C10H10O5 — CID 129088840

IUPAC1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione
SMILESCC12COC(=O)C1C1(C)C(=O)OC(=O)C21
InChIInChI=1S/C10H10O5/c1-9-3-14-6(11)4(9)10(2)5(9)7(12)15-8(10)13/h4-5H,3H2,1-2H3
InChIKeyKXRIGJPVUMNYKV-UHFFFAOYSA-N
MW210.18 g/mol
LogP-0.11
Rot. Bonds

About 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione

1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione (PubChem CID 129088840) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione.

Molecular Properties

Compound Name1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione
PubChem CID129088840
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione
SMILESCC12COC(=O)C1C1(C)C(=O)OC(=O)C21
InChIInChI=1S/C10H10O5/c1-9-3-14-6(11)4(9)10(2)5(9)7(12)15-8(10)13/h4-5H,3H2,1-2H3
InChIKeyKXRIGJPVUMNYKV-UHFFFAOYSA-N
XLogP-0.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione?
The IUPAC name of 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione (CID 129088840) is 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione.
What is the SMILES notation for 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione?
The canonical SMILES for 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione is CC12COC(=O)C1C1(C)C(=O)OC(=O)C21.
What is the InChIKey of 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione?
The InChIKey is KXRIGJPVUMNYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-9-3-14-6(11)4(9)10(2)5(9)7(12)15-8(10)13/h4-5H,3H2,1-2H3.
What are the key properties of 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione?
1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione has a molecular weight of 210.18 g/mol, XLogP of -0.11, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8-trione is sourced from PubChem (CID 129088840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).