2-[(2R,3S,4S)-1,2,3,6-tetrahydroxy-5-oxonon-8-en-4-yl]oxyacetic acid

C11H18O8 — CID 57287790

IUPAC2-[(2R,3S,4S)-1,2,3,6-tetrahydroxy-5-oxonon-8-en-4-yl]oxyacetic acid
SMILESC=CCC(O)C(=O)[C@@H](OCC(=O)O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C11H18O8/c1-2-3-6(13)9(17)11(19-5-8(15)16)10(18)7(14)4-12/h2,6-7,10-14,18H,1,3-5H2,(H,15,16)/t6?,7-,10+,11-/m1/s1
InChIKeyCUGCZPOEURRUAW-BJIWXTNOSA-N
MW278.26 g/mol
LogP-2.32
Rot. Bonds10

About 2-[(2R,3S,4S)-1,2,3,6-tetrahydroxy-5-oxonon-8-en-4-yl]oxyacetic acid

2-[(2R,3S,4S)-1,2,3,6-tetrahydroxy-5-oxonon-8-en-4-yl]oxyacetic acid (PubChem CID 57287790) has the molecular formula C11H18O8 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[(2R,3S,4S)-1,2,3,6-tetrahydroxy-5-oxonon-8-en-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2R,3S,4S)-1,2,3,6-tetrahydroxy-5-oxonon-8-en-4-yl]oxyacetic acid
PubChem CID57287790
Molecular FormulaC11H18O8
Molecular Weight278.26 g/mol
Exact Mass278.10
IUPAC Name2-[(2R,3S,4S)-1,2,3,6-tetrahydroxy-5-oxonon-8-en-4-yl]oxyacetic acid
SMILESC=CCC(O)C(=O)[C@@H](OCC(=O)O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C11H18O8/c1-2-3-6(13)9(17)11(19-5-8(15)16)10(18)7(14)4-12/h2,6-7,10-14,18H,1,3-5H2,(H,15,16)/t6?,7-,10+,11-/m1/s1
InChIKeyCUGCZPOEURRUAW-BJIWXTNOSA-N
XLogP-2.32
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-2.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S)-1,2,3,6-tetrahydroxy-5-oxonon-8-en-4-yl]oxyacetic acid?
The IUPAC name of 2-[(2R,3S,4S)-1,2,3,6-tetrahydroxy-5-oxonon-8-en-4-yl]oxyacetic acid (CID 57287790) is 2-[(2R,3S,4S)-1,2,3,6-tetrahydroxy-5-oxonon-8-en-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(2R,3S,4S)-1,2,3,6-tetrahydroxy-5-oxonon-8-en-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(2R,3S,4S)-1,2,3,6-tetrahydroxy-5-oxonon-8-en-4-yl]oxyacetic acid is C=CCC(O)C(=O)[C@@H](OCC(=O)O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of 2-[(2R,3S,4S)-1,2,3,6-tetrahydroxy-5-oxonon-8-en-4-yl]oxyacetic acid?
The InChIKey is CUGCZPOEURRUAW-BJIWXTNOSA-N. The full InChI is InChI=1S/C11H18O8/c1-2-3-6(13)9(17)11(19-5-8(15)16)10(18)7(14)4-12/h2,6-7,10-14,18H,1,3-5H2,(H,15,16)/t6?,7-,10+,11-/m1/s1.
What are the key properties of 2-[(2R,3S,4S)-1,2,3,6-tetrahydroxy-5-oxonon-8-en-4-yl]oxyacetic acid?
2-[(2R,3S,4S)-1,2,3,6-tetrahydroxy-5-oxonon-8-en-4-yl]oxyacetic acid has a molecular weight of 278.26 g/mol, XLogP of -2.32, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S)-1,2,3,6-tetrahydroxy-5-oxonon-8-en-4-yl]oxyacetic acid is sourced from PubChem (CID 57287790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).