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

C9H16O9 — CID 21309242

IUPAC2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropanoic acid
SMILESCC(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C9H16O9/c1-3(8(15)16)18-9(17)7(14)6(13)5(12)4(11)2-10/h3-7,10-14H,2H2,1H3,(H,15,16)/t3?,4-,5-,6+,7-/m1/s1
InChIKeyYGZRIKTWJWNZEX-XHQAPYKUSA-N
MW268.22 g/mol
LogP-3.56
Rot. Bonds7

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

2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropanoic acid (PubChem CID 21309242) has the molecular formula C9H16O9 and a molecular weight of 268.22 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropanoic acid
PubChem CID21309242
Molecular FormulaC9H16O9
Molecular Weight268.22 g/mol
Exact Mass268.08
IUPAC Name2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropanoic acid
SMILESCC(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C9H16O9/c1-3(8(15)16)18-9(17)7(14)6(13)5(12)4(11)2-10/h3-7,10-14H,2H2,1H3,(H,15,16)/t3?,4-,5-,6+,7-/m1/s1
InChIKeyYGZRIKTWJWNZEX-XHQAPYKUSA-N
XLogP-3.56
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.22
LogP ≤ 5-3.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

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Related Compounds

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Ferrous Gluconate
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CID 97165

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropanoic acid?
The IUPAC name of 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropanoic acid (CID 21309242) is 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropanoic acid.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropanoic acid?
The canonical SMILES for 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropanoic acid is CC(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]oxypropanoic acid?
The InChIKey is YGZRIKTWJWNZEX-XHQAPYKUSA-N. The full InChI is InChI=1S/C9H16O9/c1-3(8(15)16)18-9(17)7(14)6(13)5(12)4(11)2-10/h3-7,10-14H,2H2,1H3,(H,15,16)/t3?,4-,5-,6+,7-/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropanoic acid?
2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropanoic acid has a molecular weight of 268.22 g/mol, XLogP of -3.56, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxypropanoic acid is sourced from PubChem (CID 21309242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).