2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol

C27H38O17 — CID 170851968

IUPAC2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol
SMILESCC(C)(CO)CO.CC(O)CO.O=C(O)/C=C/C(=O)O.O=C1C=CC(=O)O1.O=C1OC(=O)c2ccccc21.OCC(O)CO
InChIInChI=1S/C8H4O3.C5H12O2.C4H4O4.C4H2O3.C3H8O3.C3H8O2/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-5(2,3-6)4-7;5-3(6)1-2-4(7)8;5-3-1-2-4(6)7-3;4-1-3(6)2-5;1-3(5)2-4/h1-4H;6-7H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8);1-2H;3-6H,1-2H2;3-5H,2H2,1H3/b;;2-1+;;;
InChIKeyBLGIDCWSJFCSNA-XRQZMNNESA-N
MW634.58 g/mol
LogP-1.98
Rot. Bonds7

About 2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol

2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol (PubChem CID 170851968) has the molecular formula C27H38O17 and a molecular weight of 634.58 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol
PubChem CID170851968
Molecular FormulaC27H38O17
Molecular Weight634.58 g/mol
Exact Mass634.21
IUPAC Name2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol
SMILESCC(C)(CO)CO.CC(O)CO.O=C(O)/C=C/C(=O)O.O=C1C=CC(=O)O1.O=C1OC(=O)c2ccccc21.OCC(O)CO
InChIInChI=1S/C8H4O3.C5H12O2.C4H4O4.C4H2O3.C3H8O3.C3H8O2/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-5(2,3-6)4-7;5-3(6)1-2-4(7)8;5-3-1-2-4(6)7-3;4-1-3(6)2-5;1-3(5)2-4/h1-4H;6-7H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8);1-2H;3-6H,1-2H2;3-5H,2H2,1H3/b;;2-1+;;;
InChIKeyBLGIDCWSJFCSNA-XRQZMNNESA-N
XLogP-1.98
TPSA302.95 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.58
LogP ≤ 5-1.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol?
The IUPAC name of 2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol (CID 170851968) is 2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol.
What is the SMILES notation for 2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol?
The canonical SMILES for 2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol is CC(C)(CO)CO.CC(O)CO.O=C(O)/C=C/C(=O)O.O=C1C=CC(=O)O1.O=C1OC(=O)c2ccccc21.OCC(O)CO.
What is the InChIKey of 2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol?
The InChIKey is BLGIDCWSJFCSNA-XRQZMNNESA-N. The full InChI is InChI=1S/C8H4O3.C5H12O2.C4H4O4.C4H2O3.C3H8O3.C3H8O2/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-5(2,3-6)4-7;5-3(6)1-2-4(7)8;5-3-1-2-4(6)7-3;4-1-3(6)2-5;1-3(5)2-4/h1-4H;6-7H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8);1-2H;3-6H,1-2H2;3-5H,2H2,1H3/b;;2-1+;;;.
What are the key properties of 2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol?
2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol has a molecular weight of 634.58 g/mol, XLogP of -1.98, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;(E)-but-2-enedioic acid;2,2-dimethylpropane-1,3-diol;furan-2,5-dione;propane-1,2-diol;propane-1,2,3-triol is sourced from PubChem (CID 170851968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).