(2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid

C18H24O6 — CID 25178871

IUPAC(2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid
SMILESCC(C)(C)[C@H]1OC(=O)[C@@H](C(CCOCc2ccccc2)C(=O)O)O1
InChIInChI=1S/C18H24O6/c1-18(2,3)17-23-14(16(21)24-17)13(15(19)20)9-10-22-11-12-7-5-4-6-8-12/h4-8,13-14,17H,9-11H2,1-3H3,(H,19,20)/t13?,14-,17-/m1/s1
InChIKeyRMYOTYWAAJVQHD-DTLKIFBZSA-N
MW336.38 g/mol
LogP2.61
Rot. Bonds7

About (2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid

(2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid (PubChem CID 25178871) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is (2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid
PubChem CID25178871
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name(2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid
SMILESCC(C)(C)[C@H]1OC(=O)[C@@H](C(CCOCc2ccccc2)C(=O)O)O1
InChIInChI=1S/C18H24O6/c1-18(2,3)17-23-14(16(21)24-17)13(15(19)20)9-10-22-11-12-7-5-4-6-8-12/h4-8,13-14,17H,9-11H2,1-3H3,(H,19,20)/t13?,14-,17-/m1/s1
InChIKeyRMYOTYWAAJVQHD-DTLKIFBZSA-N
XLogP2.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid with MolForge

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Related Compounds

2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride
CID 177478301
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
3-hydroxy-2,2-dimethyl-5-phenylmethoxypentanamide
CID 142666314
3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid
CID 67216614
(4R)-4-(2-phenylmethoxyethyl)hex-5-en-2-one
CID 134968478
(2S)-2-(3,3-dimethylbutanoylamino)-4-phenylmethoxybutanoic acid
CID 70123658
4-hydroxy-6-phenylmethoxyhexanoic acid
CID 130913832
(1S)-1-diethoxyphosphoryl-3-phenylmethoxypropan-1-ol
CID 134942131
(2S)-2-acetamido-4-phenylmethoxybutanoic acid
CID 129322933
(5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one
CID 139931637
[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate
CID 59757620

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid?
The IUPAC name of (2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid (CID 25178871) is (2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid?
The canonical SMILES for (2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid is CC(C)(C)[C@H]1OC(=O)[C@@H](C(CCOCc2ccccc2)C(=O)O)O1.
What is the InChIKey of (2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid?
The InChIKey is RMYOTYWAAJVQHD-DTLKIFBZSA-N. The full InChI is InChI=1S/C18H24O6/c1-18(2,3)17-23-14(16(21)24-17)13(15(19)20)9-10-22-11-12-7-5-4-6-8-12/h4-8,13-14,17H,9-11H2,1-3H3,(H,19,20)/t13?,14-,17-/m1/s1.
What are the key properties of (2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid?
(2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid has a molecular weight of 336.38 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 25178871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).