CID 102552831

C6H6AlO7 — CID 102552831

IUPAC—
SMILESO=C(O)CC1(O)CC(=O)O[Al]OC1=O
InChIInChI=1S/C6H8O7.Al/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2/p-2
InChIKeyWHPXNHGNFARBHB-UHFFFAOYSA-L
MW217.09 g/mol
LogP-1.78
Rot. Bonds2

About CID 102552831

CID 102552831 (PubChem CID 102552831) has the molecular formula C6H6AlO7 and a molecular weight of 217.09 g/mol.

Molecular Properties

Compound NameCID 102552831
PubChem CID102552831
Molecular FormulaC6H6AlO7
Molecular Weight217.09 g/mol
Exact Mass216.99
IUPAC Name—
SMILESO=C(O)CC1(O)CC(=O)O[Al]OC1=O
InChIInChI=1S/C6H8O7.Al/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2/p-2
InChIKeyWHPXNHGNFARBHB-UHFFFAOYSA-L
XLogP-1.78
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.09
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-hydroxy-5,8-dioxo-1,4-dioxocan-6-yl)acetic acid
CID 118194313
2-[(10E)-4-hydroxy-3,6,9,12-tetraoxo-1,2,7,8-tetraoxacyclododec-10-en-4-yl]acetic acid
CID 139935736
28-(carboxymethyl)-5,12,20,28,34,42-hexahydroxy-4,7,11,14,18,22,26,29,33,36,40,44-dodecaoxo-1,3,8,10,15,17,23,25,30,32,37,39-dodecaoxa-2,9,16,24,31,38-hexazacyclotetratetracontane-20,42-dicarboxylic acid
CID 155364596
2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate
CID 163673626
2-(3-hydroxy-1-methyl-2,5-dioxopyrrolidin-3-yl)acetic acid
CID 141172437
CID 16686094
CID 16686094
2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid
CID 24879605
2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid
CID 98118164
4-(carboxymethyl)-2-methyl-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid;ethane
CID 145134290
2-[2-[2-[3-[2-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 59984675
6-[3-(carboxymethyl)-3-hydroxy-2,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 171379695
bis(3-(hydroperoxymethyl)-3-hydroxyoxolane-2,5-dione);2-hydroxy-4-oxo-2-(2-oxopropyl)pentanoic acid;bis(2-hydroxy-2-(2-oxopropyl)butanedioic acid);bis(3-hydroxy-3-(2-oxopropyl)oxolane-2,5-dione);2-hydroxypropane-1,2,3-tricarboxylic acid;methanol;dihydrate
CID 161353132

Frequently Asked Questions

What is the IUPAC name of CID 102552831?
The IUPAC name of CID 102552831 (CID 102552831) is not available.
What is the SMILES notation for CID 102552831?
The canonical SMILES for CID 102552831 is O=C(O)CC1(O)CC(=O)O[Al]OC1=O.
What is the InChIKey of CID 102552831?
The InChIKey is WHPXNHGNFARBHB-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O7.Al/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2/p-2.
What are the key properties of CID 102552831?
CID 102552831 has a molecular weight of 217.09 g/mol, XLogP of -1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102552831 is sourced from PubChem (CID 102552831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).