5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid

C15H18O12 — CID 174844227

IUPAC5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(C(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1
InChIInChI=1S/C15H18O12/c16-4-8(17)9(18)10(19)11(20)15(26)27-14(25)7-2-5(12(21)22)1-6(3-7)13(23)24/h1-3,8-11,15-20,26H,4H2,(H,21,22)(H,23,24)/t8-,9-,10+,11-,15?/m1/s1
InChIKeyCDOVFWJUCOJPEM-NSYJZEIESA-N
MW390.30 g/mol
LogP-3.01
Rot. Bonds9

About 5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid

5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid (PubChem CID 174844227) has the molecular formula C15H18O12 and a molecular weight of 390.30 g/mol. Its IUPAC name is 5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid
PubChem CID174844227
Molecular FormulaC15H18O12
Molecular Weight390.30 g/mol
Exact Mass390.08
IUPAC Name5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(C(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1
InChIInChI=1S/C15H18O12/c16-4-8(17)9(18)10(19)11(20)15(26)27-14(25)7-2-5(12(21)22)1-6(3-7)13(23)24/h1-3,8-11,15-20,26H,4H2,(H,21,22)(H,23,24)/t8-,9-,10+,11-,15?/m1/s1
InChIKeyCDOVFWJUCOJPEM-NSYJZEIESA-N
XLogP-3.01
TPSA222.28 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.30
LogP ≤ 5-3.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate
CID 67929190
[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate
CID 87374468
(Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid
CID 88724547
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid
CID 87916459
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid
CID 175950976
azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87393097
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 174350631
(2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol
CID 87324588
[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate
CID 174606028
benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 175045405
benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 175226370
3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid
CID 18916248

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid (CID 174844227) is 5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(C(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1.
What is the InChIKey of 5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid?
The InChIKey is CDOVFWJUCOJPEM-NSYJZEIESA-N. The full InChI is InChI=1S/C15H18O12/c16-4-8(17)9(18)10(19)11(20)15(26)27-14(25)7-2-5(12(21)22)1-6(3-7)13(23)24/h1-3,8-11,15-20,26H,4H2,(H,21,22)(H,23,24)/t8-,9-,10+,11-,15?/m1/s1.
What are the key properties of 5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid?
5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid has a molecular weight of 390.30 g/mol, XLogP of -3.01, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174844227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).