3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

C14H22O6 — CID 19888184

IUPAC3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CO.O=C1OC(=O)C2CCC=CC12
InChIInChI=1S/C8H8O3.C6H14O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-6(3-7,4-8)5-9/h1,3,5-6H,2,4H2;7-9H,2-5H2,1H3
InChIKeyHTKSIUNGHIUJOQ-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.01
Rot. Bonds4

About 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 19888184) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID19888184
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CO.O=C1OC(=O)C2CCC=CC12
InChIInChI=1S/C8H8O3.C6H14O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-6(3-7,4-8)5-9/h1,3,5-6H,2,4H2;7-9H,2-5H2,1H3
InChIKeyHTKSIUNGHIUJOQ-UHFFFAOYSA-N
XLogP0.01
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.01
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (CID 19888184) is 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is CCC(CO)(CO)CO.O=C1OC(=O)C2CCC=CC12.
What is the InChIKey of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is HTKSIUNGHIUJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C6H14O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-6(3-7,4-8)5-9/h1,3,5-6H,2,4H2;7-9H,2-5H2,1H3.
What are the key properties of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 286.32 g/mol, XLogP of 0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 19888184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).