2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid

C10H18O10 — CID 88767921

IUPAC2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid
SMILESCC(OC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C10H18O10/c1-3(9(17)18)20-10(19)8(16)7(15)6(14)5(13)4(12)2-11/h3-8,11-16H,2H2,1H3,(H,17,18)/t3?,4-,5+,6-,7-,8-/m1/s1
InChIKeyPWBXZRFUDVEMSM-FNJAZQCLSA-N
MW298.24 g/mol
LogP-4.20
Rot. Bonds8

About 2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid

2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid (PubChem CID 88767921) has the molecular formula C10H18O10 and a molecular weight of 298.24 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid
PubChem CID88767921
Molecular FormulaC10H18O10
Molecular Weight298.24 g/mol
Exact Mass298.09
IUPAC Name2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid
SMILESCC(OC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C10H18O10/c1-3(9(17)18)20-10(19)8(16)7(15)6(14)5(13)4(12)2-11/h3-8,11-16H,2H2,1H3,(H,17,18)/t3?,4-,5+,6-,7-,8-/m1/s1
InChIKeyPWBXZRFUDVEMSM-FNJAZQCLSA-N
XLogP-4.20
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.24
LogP ≤ 5-4.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid with MolForge

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Related Compounds

dihydroxy-methyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphosphanium
CID 87367328
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid
CID 88618861
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 54186591
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174331247
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
CID 131846607
CID 131846607
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid?
The IUPAC name of 2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid (CID 88767921) is 2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid.
What is the SMILES notation for 2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid?
The canonical SMILES for 2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid is CC(OC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)O.
What is the InChIKey of 2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid?
The InChIKey is PWBXZRFUDVEMSM-FNJAZQCLSA-N. The full InChI is InChI=1S/C10H18O10/c1-3(9(17)18)20-10(19)8(16)7(15)6(14)5(13)4(12)2-11/h3-8,11-16H,2H2,1H3,(H,17,18)/t3?,4-,5+,6-,7-,8-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid?
2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid has a molecular weight of 298.24 g/mol, XLogP of -4.20, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid is sourced from PubChem (CID 88767921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).