2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid

C13H19FO7 — CID 175829320

IUPAC2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid
SMILESCCC(OC(C)=O)[C@H]1OC(CC(=O)O)[C@H](CC(=O)O)[C@@H]1F
InChIInChI=1S/C13H19FO7/c1-3-8(20-6(2)15)13-12(14)7(4-10(16)17)9(21-13)5-11(18)19/h7-9,12-13H,3-5H2,1-2H3,(H,16,17)(H,18,19)/t7-,8?,9?,12-,13+/m0/s1
InChIKeyHLPCREJGJBSUQP-VRJIIWPFSA-N
MW306.29 g/mol
LogP1.00
Rot. Bonds7

About 2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid

2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid (PubChem CID 175829320) has the molecular formula C13H19FO7 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid
PubChem CID175829320
Molecular FormulaC13H19FO7
Molecular Weight306.29 g/mol
Exact Mass306.11
IUPAC Name2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid
SMILESCCC(OC(C)=O)[C@H]1OC(CC(=O)O)[C@H](CC(=O)O)[C@@H]1F
InChIInChI=1S/C13H19FO7/c1-3-8(20-6(2)15)13-12(14)7(4-10(16)17)9(21-13)5-11(18)19/h7-9,12-13H,3-5H2,1-2H3,(H,16,17)(H,18,19)/t7-,8?,9?,12-,13+/m0/s1
InChIKeyHLPCREJGJBSUQP-VRJIIWPFSA-N
XLogP1.00
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid (CID 175829320) is 2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid is CCC(OC(C)=O)[C@H]1OC(CC(=O)O)[C@H](CC(=O)O)[C@@H]1F.
What is the InChIKey of 2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid?
The InChIKey is HLPCREJGJBSUQP-VRJIIWPFSA-N. The full InChI is InChI=1S/C13H19FO7/c1-3-8(20-6(2)15)13-12(14)7(4-10(16)17)9(21-13)5-11(18)19/h7-9,12-13H,3-5H2,1-2H3,(H,16,17)(H,18,19)/t7-,8?,9?,12-,13+/m0/s1.
What are the key properties of 2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid?
2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid has a molecular weight of 306.29 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,5R)-5-(1-acetyloxypropyl)-2-(carboxymethyl)-4-fluorooxolan-3-yl]acetic acid is sourced from PubChem (CID 175829320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).