4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate

C15H22O8 — CID 70670539

IUPAC4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate
SMILESC=C1OC(C(O)COC(=O)CCC(=O)OC(C)(C)C)C(O)=C1O
InChIInChI=1S/C15H22O8/c1-8-12(19)13(20)14(22-8)9(16)7-21-10(17)5-6-11(18)23-15(2,3)4/h9,14,16,19-20H,1,5-7H2,2-4H3
InChIKeyAVGMNOXMDLLZEQ-UHFFFAOYSA-N
MW330.33 g/mol
LogP1.25
Rot. Bonds6

About 4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate

4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate (PubChem CID 70670539) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate
PubChem CID70670539
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate
SMILESC=C1OC(C(O)COC(=O)CCC(=O)OC(C)(C)C)C(O)=C1O
InChIInChI=1S/C15H22O8/c1-8-12(19)13(20)14(22-8)9(16)7-21-10(17)5-6-11(18)23-15(2,3)4/h9,14,16,19-20H,1,5-7H2,2-4H3
InChIKeyAVGMNOXMDLLZEQ-UHFFFAOYSA-N
XLogP1.25
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate (CID 70670539) is 4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate is C=C1OC(C(O)COC(=O)CCC(=O)OC(C)(C)C)C(O)=C1O.
What is the InChIKey of 4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate?
The InChIKey is AVGMNOXMDLLZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O8/c1-8-12(19)13(20)14(22-8)9(16)7-21-10(17)5-6-11(18)23-15(2,3)4/h9,14,16,19-20H,1,5-7H2,2-4H3.
What are the key properties of 4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate?
4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate has a molecular weight of 330.33 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[2-(3,4-dihydroxy-5-methylidene-2H-furan-2-yl)-2-hydroxyethyl] butanedioate is sourced from PubChem (CID 70670539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).