[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] 3,3-dimethylbutanoate

C13H20O6 — CID 148570126

IUPAC[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] 3,3-dimethylbutanoate
SMILESC=C1OC(C(O)COC(=O)CC(C)(C)C)C(O)=C1O
InChIInChI=1S/C13H20O6/c1-7-10(16)11(17)12(19-7)8(14)6-18-9(15)5-13(2,3)4/h8,12,14,16-17H,1,5-6H2,2-4H3
InChIKeyMWSGBJNBINOLIA-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.57
Rot. Bonds4

About [2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] 3,3-dimethylbutanoate

[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] 3,3-dimethylbutanoate (PubChem CID 148570126) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] 3,3-dimethylbutanoate
PubChem CID148570126
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] 3,3-dimethylbutanoate
SMILESC=C1OC(C(O)COC(=O)CC(C)(C)C)C(O)=C1O
InChIInChI=1S/C13H20O6/c1-7-10(16)11(17)12(19-7)8(14)6-18-9(15)5-13(2,3)4/h8,12,14,16-17H,1,5-6H2,2-4H3
InChIKeyMWSGBJNBINOLIA-UHFFFAOYSA-N
XLogP1.57
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] 3,3-dimethylbutanoate (CID 148570126) is [2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] 3,3-dimethylbutanoate is C=C1OC(C(O)COC(=O)CC(C)(C)C)C(O)=C1O.
What is the InChIKey of [2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] 3,3-dimethylbutanoate?
The InChIKey is MWSGBJNBINOLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-7-10(16)11(17)12(19-7)8(14)6-18-9(15)5-13(2,3)4/h8,12,14,16-17H,1,5-6H2,2-4H3.
What are the key properties of [2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] 3,3-dimethylbutanoate?
[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] 3,3-dimethylbutanoate has a molecular weight of 272.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 148570126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).