(2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid

C21H22O6 — CID 141491729

IUPAC(2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid
SMILESO=C(O)[C@](O)(c1ccccc1)c1cccc(OCCCCC2OC=CO2)c1
InChIInChI=1S/C21H22O6/c22-20(23)21(24,16-7-2-1-3-8-16)17-9-6-10-18(15-17)25-12-5-4-11-19-26-13-14-27-19/h1-3,6-10,13-15,19,24H,4-5,11-12H2,(H,22,23)/t21-/m0/s1
InChIKeyPPGJOUBOXUFVOJ-NRFANRHFSA-N
MW370.40 g/mol
LogP3.40
Rot. Bonds9

About (2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid

(2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid (PubChem CID 141491729) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid
PubChem CID141491729
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid
SMILESO=C(O)[C@](O)(c1ccccc1)c1cccc(OCCCCC2OC=CO2)c1
InChIInChI=1S/C21H22O6/c22-20(23)21(24,16-7-2-1-3-8-16)17-9-6-10-18(15-17)25-12-5-4-11-19-26-13-14-27-19/h1-3,6-10,13-15,19,24H,4-5,11-12H2,(H,22,23)/t21-/m0/s1
InChIKeyPPGJOUBOXUFVOJ-NRFANRHFSA-N
XLogP3.40
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate
CID 141491721
methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate
CID 122455577
3-[5-(9H-fluoren-9-yl)pentoxy]benzoic acid
CID 10406961
2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid
CID 175043855
4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane
CID 145136004
(1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride
CID 131749206
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate
CID 122461649
1-tert-butyl-3-(5-methoxypentoxy)benzene
CID 71001678
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
4-(3-tert-butylphenoxy)-2-methylbutan-2-ol
CID 79359889
2-(3-tert-butylphenoxy)ethyl acetate
CID 20619578
3-[4-(3-tert-butylphenoxy)butylamino]propan-1-ol
CID 20619609

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid?
The IUPAC name of (2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid (CID 141491729) is (2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid is O=C(O)[C@](O)(c1ccccc1)c1cccc(OCCCCC2OC=CO2)c1.
What is the InChIKey of (2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid?
The InChIKey is PPGJOUBOXUFVOJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22O6/c22-20(23)21(24,16-7-2-1-3-8-16)17-9-6-10-18(15-17)25-12-5-4-11-19-26-13-14-27-19/h1-3,6-10,13-15,19,24H,4-5,11-12H2,(H,22,23)/t21-/m0/s1.
What are the key properties of (2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid?
(2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid has a molecular weight of 370.40 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 141491729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).