calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate

C9H8CaO6 — CID 175319564

IUPACcalcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate
SMILESO=C([O-])[O-].O=C1OC(=O)C2CCC=CC12.[Ca+2]
InChIInChI=1S/C8H8O3.CH2O3.Ca/c9-7-5-3-1-2-4-6(5)8(10)11-7;2-1(3)4;/h1,3,5-6H,2,4H2;(H2,2,3,4);/q;;+2/p-2
InChIKeyJOBHQBCFJLHJSH-UHFFFAOYSA-L
MW252.23 g/mol
LogP-2.18
Rot. Bonds

About calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate

calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate (PubChem CID 175319564) has the molecular formula C9H8CaO6 and a molecular weight of 252.23 g/mol. Its IUPAC name is calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate.

Molecular Properties

Compound Namecalcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate
PubChem CID175319564
Molecular FormulaC9H8CaO6
Molecular Weight252.23 g/mol
Exact Mass251.99
IUPAC Namecalcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate
SMILESO=C([O-])[O-].O=C1OC(=O)C2CCC=CC12.[Ca+2]
InChIInChI=1S/C8H8O3.CH2O3.Ca/c9-7-5-3-1-2-4-6(5)8(10)11-7;2-1(3)4;/h1,3,5-6H,2,4H2;(H2,2,3,4);/q;;+2/p-2
InChIKeyJOBHQBCFJLHJSH-UHFFFAOYSA-L
XLogP-2.18
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-2.18
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'}

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Related Compounds

3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 162043953
3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione
CID 174857706
3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene
CID 159007944
3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene
CID 174932626
(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
CID 102109216
(6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one
CID 101408860
1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid
CID 87733258
3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione
CID 57142968
CID 87392870
CID 87392870
(3aR,5R,7aS)-5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98048518
10-cyclooct-2-en-1-yl-5,13-dioxatricyclo[9.3.0.03,7]tetradec-8-ene-4,6,12,14-tetrone
CID 91428060
4-sulfanyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 154161272

Frequently Asked Questions

What is the IUPAC name of calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate?
The IUPAC name of calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate (CID 175319564) is calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate.
What is the SMILES notation for calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate?
The canonical SMILES for calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate is O=C([O-])[O-].O=C1OC(=O)C2CCC=CC12.[Ca+2].
What is the InChIKey of calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate?
The InChIKey is JOBHQBCFJLHJSH-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8O3.CH2O3.Ca/c9-7-5-3-1-2-4-6(5)8(10)11-7;2-1(3)4;/h1,3,5-6H,2,4H2;(H2,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate?
calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate has a molecular weight of 252.23 g/mol, XLogP of -2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;carbonate is sourced from PubChem (CID 175319564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).