2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate

C14H23O20Y2- — CID 159440128

IUPAC2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate
SMILESO.O.O.O.O=C1CC(O)(C(O)C(=O)O)C(=O)OCO1.O=C1CC(O)(C(O)C(=O)[O-])C(=O)OCO1.[Y].[Y]
InChIInChI=1S/2C7H8O8.4H2O.2Y/c2*8-3-1-7(13,4(9)5(10)11)6(12)15-2-14-3;;;;;;/h2*4,9,13H,1-2H2,(H,10,11);4*1H2;;/p-1
InChIKeyZRXZFXPFIJLZMM-UHFFFAOYSA-M
MW689.13 g/mol
LogP-9.42
Rot. Bonds4

About 2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate

2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate (PubChem CID 159440128) has the molecular formula C14H23O20Y2- and a molecular weight of 689.13 g/mol. Its IUPAC name is 2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate.

Molecular Properties

Compound Name2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate
PubChem CID159440128
Molecular FormulaC14H23O20Y2-
Molecular Weight689.13 g/mol
Exact Mass688.89
IUPAC Name2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate
SMILESO.O.O.O.O=C1CC(O)(C(O)C(=O)O)C(=O)OCO1.O=C1CC(O)(C(O)C(=O)[O-])C(=O)OCO1.[Y].[Y]
InChIInChI=1S/2C7H8O8.4H2O.2Y/c2*8-3-1-7(13,4(9)5(10)11)6(12)15-2-14-3;;;;;;/h2*4,9,13H,1-2H2,(H,10,11);4*1H2;;/p-1
InChIKeyZRXZFXPFIJLZMM-UHFFFAOYSA-M
XLogP-9.42
TPSA389.55 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.13
LogP ≤ 5-9.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate with MolForge

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

Launch Full Analysis

Related Compounds

1,9-dihydroxy-4,6,12,14,18,20-hexaoxabicyclo[7.7.5]henicosane-3,7,11,15,17,21-hexone
CID 172689316
2,3-dihydroxybutanedioate;manganese(2+)
CID 22027285
copper;2,3-dihydroxybutanedioate;tetrahydrate
CID 159915205
dibismuth;tris(2,3-dihydroxybutanedioate);hexahydrate
CID 173203823
dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate
CID 159194146
calcium;2,3-dihydroxybutanedioate;hydrate
CID 161409159
copper(1+);2,3-dihydroxybutanedioate;hydrate
CID 22034457
2-hydroxy-2-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid
CID 158639361
2,3-dihydroxybutanedioate
CID 19608871
(3R)-3-hydroxy-5-oxooxolane-3-carboxylic acid
CID 45084685
(2S,3R)-2,3,4-trihydroxy-4-oxobutanoate
CID 24755569
dipotassium;(2R,3S)-2,3-dihydroxybutanedioate
CID 6452017

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate?
The IUPAC name of 2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate (CID 159440128) is 2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate.
What is the SMILES notation for 2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate?
The canonical SMILES for 2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate is O.O.O.O.O=C1CC(O)(C(O)C(=O)O)C(=O)OCO1.O=C1CC(O)(C(O)C(=O)[O-])C(=O)OCO1.[Y].[Y].
What is the InChIKey of 2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate?
The InChIKey is ZRXZFXPFIJLZMM-UHFFFAOYSA-M. The full InChI is InChI=1S/2C7H8O8.4H2O.2Y/c2*8-3-1-7(13,4(9)5(10)11)6(12)15-2-14-3;;;;;;/h2*4,9,13H,1-2H2,(H,10,11);4*1H2;;/p-1.
What are the key properties of 2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate?
2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate has a molecular weight of 689.13 g/mol, XLogP of -9.42, 4 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetate;2-hydroxy-2-(5-hydroxy-4,7-dioxo-1,3-dioxepan-5-yl)acetic acid;bis(yttrium);tetrahydrate is sourced from PubChem (CID 159440128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).