disodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate

C14H10Na2O6 — CID 101117677

IUPACdisodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate
SMILESO=C([O-])C(CC12C=CC(OO1)c1ccccc12)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H12O6.2Na/c15-12(16)9(13(17)18)7-14-6-5-11(19-20-14)8-3-1-2-4-10(8)14;;/h1-6,9,11H,7H2,(H,15,16)(H,17,18);;/q;2*+1/p-2
InChIKeyBHMCXCCCSZURLM-UHFFFAOYSA-L
MW320.21 g/mol
LogP-7.03
Rot. Bonds4

About disodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate

disodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate (PubChem CID 101117677) has the molecular formula C14H10Na2O6 and a molecular weight of 320.21 g/mol. Its IUPAC name is disodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate.

Molecular Properties

Compound Namedisodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate
PubChem CID101117677
Molecular FormulaC14H10Na2O6
Molecular Weight320.21 g/mol
Exact Mass320.03
IUPAC Namedisodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate
SMILESO=C([O-])C(CC12C=CC(OO1)c1ccccc12)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H12O6.2Na/c15-12(16)9(13(17)18)7-14-6-5-11(19-20-14)8-3-1-2-4-10(8)14;;/h1-6,9,11H,7H2,(H,15,16)(H,17,18);;/q;2*+1/p-2
InChIKeyBHMCXCCCSZURLM-UHFFFAOYSA-L
XLogP-7.03
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 5-7.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate?
The IUPAC name of disodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate (CID 101117677) is disodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate.
What is the SMILES notation for disodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate?
The canonical SMILES for disodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate is O=C([O-])C(CC12C=CC(OO1)c1ccccc12)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate?
The InChIKey is BHMCXCCCSZURLM-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H12O6.2Na/c15-12(16)9(13(17)18)7-14-6-5-11(19-20-14)8-3-1-2-4-10(8)14;;/h1-6,9,11H,7H2,(H,15,16)(H,17,18);;/q;2*+1/p-2.
What are the key properties of disodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate?
disodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate has a molecular weight of 320.21 g/mol, XLogP of -7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-ylmethyl)propanedioate is sourced from PubChem (CID 101117677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).