2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid

C12H18O13 — CID 21339608

IUPAC2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C12H18O13/c13-3-4(14)7(19)8(20)9(21)10(22)25-12(11(23)24,1-5(15)16)2-6(17)18/h4,7-9,13-14,19-21H,1-3H2,(H,15,16)(H,17,18)(H,23,24)/t4-,7-,8+,9-/m1/s1
InChIKeyQDKCWVWICDPTMW-LPJZALPJSA-N
MW370.26 g/mol
LogP-4.26
Rot. Bonds11

About 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid

2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid (PubChem CID 21339608) has the molecular formula C12H18O13 and a molecular weight of 370.26 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid
PubChem CID21339608
Molecular FormulaC12H18O13
Molecular Weight370.26 g/mol
Exact Mass370.07
IUPAC Name2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C12H18O13/c13-3-4(14)7(19)8(20)9(21)10(22)25-12(11(23)24,1-5(15)16)2-6(17)18/h4,7-9,13-14,19-21H,1-3H2,(H,15,16)(H,17,18)(H,23,24)/t4-,7-,8+,9-/m1/s1
InChIKeyQDKCWVWICDPTMW-LPJZALPJSA-N
XLogP-4.26
TPSA239.35 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.26
LogP ≤ 5-4.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
2-aminoacetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 87894515
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid
CID 57190558

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid (CID 21339608) is 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(CC(=O)O)(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O.
What is the InChIKey of 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid?
The InChIKey is QDKCWVWICDPTMW-LPJZALPJSA-N. The full InChI is InChI=1S/C12H18O13/c13-3-4(14)7(19)8(20)9(21)10(22)25-12(11(23)24,1-5(15)16)2-6(17)18/h4,7-9,13-14,19-21H,1-3H2,(H,15,16)(H,17,18)(H,23,24)/t4-,7-,8+,9-/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid?
2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 370.26 g/mol, XLogP of -4.26, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 21339608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).