2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid

C17H18O5 — CID 139835765

IUPAC2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid
SMILESC[C@@H](c1ccccc1OCC(=O)O)[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C17H18O5/c1-11(17(21)12-6-8-13(18)9-7-12)14-4-2-3-5-15(14)22-10-16(19)20/h2-9,11,17-18,21H,10H2,1H3,(H,19,20)/t11-,17+/m0/s1
InChIKeyVOTAZSXYMHFASS-APPDUMDISA-N
MW302.33 g/mol
LogP2.69
Rot. Bonds6

About 2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid

2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid (PubChem CID 139835765) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid
PubChem CID139835765
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid
SMILESC[C@@H](c1ccccc1OCC(=O)O)[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C17H18O5/c1-11(17(21)12-6-8-13(18)9-7-12)14-4-2-3-5-15(14)22-10-16(19)20/h2-9,11,17-18,21H,10H2,1H3,(H,19,20)/t11-,17+/m0/s1
InChIKeyVOTAZSXYMHFASS-APPDUMDISA-N
XLogP2.69
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid (CID 139835765) is 2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid is C[C@@H](c1ccccc1OCC(=O)O)[C@@H](O)c1ccc(O)cc1.
What is the InChIKey of 2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid?
The InChIKey is VOTAZSXYMHFASS-APPDUMDISA-N. The full InChI is InChI=1S/C17H18O5/c1-11(17(21)12-6-8-13(18)9-7-12)14-4-2-3-5-15(14)22-10-16(19)20/h2-9,11,17-18,21H,10H2,1H3,(H,19,20)/t11-,17+/m0/s1.
What are the key properties of 2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid?
2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid has a molecular weight of 302.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 139835765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).