2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid

C17H22O6 — CID 118067747

IUPAC2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid
SMILESCC(=O)O[C@@]1(C[C@H](c2ccccc2)[C@@H](C)O)COC1CC(=O)O
InChIInChI=1S/C17H22O6/c1-11(18)14(13-6-4-3-5-7-13)9-17(23-12(2)19)10-22-15(17)8-16(20)21/h3-7,11,14-15,18H,8-10H2,1-2H3,(H,20,21)/t11-,14+,15?,17+/m1/s1
InChIKeyPGQDOCNGPHRSAT-HGOPKSOUSA-N
MW322.36 g/mol
LogP1.72
Rot. Bonds7

About 2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid

2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid (PubChem CID 118067747) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid
PubChem CID118067747
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid
SMILESCC(=O)O[C@@]1(C[C@H](c2ccccc2)[C@@H](C)O)COC1CC(=O)O
InChIInChI=1S/C17H22O6/c1-11(18)14(13-6-4-3-5-7-13)9-17(23-12(2)19)10-22-15(17)8-16(20)21/h3-7,11,14-15,18H,8-10H2,1-2H3,(H,20,21)/t11-,14+,15?,17+/m1/s1
InChIKeyPGQDOCNGPHRSAT-HGOPKSOUSA-N
XLogP1.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid (CID 118067747) is 2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid is CC(=O)O[C@@]1(C[C@H](c2ccccc2)[C@@H](C)O)COC1CC(=O)O.
What is the InChIKey of 2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid?
The InChIKey is PGQDOCNGPHRSAT-HGOPKSOUSA-N. The full InChI is InChI=1S/C17H22O6/c1-11(18)14(13-6-4-3-5-7-13)9-17(23-12(2)19)10-22-15(17)8-16(20)21/h3-7,11,14-15,18H,8-10H2,1-2H3,(H,20,21)/t11-,14+,15?,17+/m1/s1.
What are the key properties of 2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid?
2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid has a molecular weight of 322.36 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-acetyloxy-3-[(2R,3R)-3-hydroxy-2-phenylbutyl]oxetan-2-yl]acetic acid is sourced from PubChem (CID 118067747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).