4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid

C16H22O5 — CID 79422847

IUPAC4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(CC(O)COCc2ccccc2)CCOCC1
InChIInChI=1S/C16H22O5/c17-14(12-21-11-13-4-2-1-3-5-13)10-16(15(18)19)6-8-20-9-7-16/h1-5,14,17H,6-12H2,(H,18,19)
InChIKeyLFKWLEHGCCGYLP-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.84
Rot. Bonds7

About 4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid

4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid (PubChem CID 79422847) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid
PubChem CID79422847
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(CC(O)COCc2ccccc2)CCOCC1
InChIInChI=1S/C16H22O5/c17-14(12-21-11-13-4-2-1-3-5-13)10-16(15(18)19)6-8-20-9-7-16/h1-5,14,17H,6-12H2,(H,18,19)
InChIKeyLFKWLEHGCCGYLP-UHFFFAOYSA-N
XLogP1.84
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxy-3-phenylmethoxypropyl)cyclopropane-1-carboxylic acid
CID 79425525
4-[[(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]oxan-4-ol
CID 81133438
4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid
CID 91667078
1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 113247766
1-morpholin-4-ium-4-yl-3-phenylmethoxypropan-2-ol chloride
CID 44657221
benzyl 4-(aminomethyl)oxane-4-carboxylate
CID 115440225
1-amino-3-phenylmethoxypropan-2-ol;oxalic acid
CID 46735900
8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 157424143
CID 172760983
CID 172760983
4-(2-phenoxyethyl)oxane-4-carboxylic acid
CID 62907146
(2-hydroxy-3-phenylmethoxypropyl) N-benzylcarbamate
CID 132559738
2-phenylmethoxyethane-1,1-diol
CID 59866645

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid (CID 79422847) is 4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid is O=C(O)C1(CC(O)COCc2ccccc2)CCOCC1.
What is the InChIKey of 4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid?
The InChIKey is LFKWLEHGCCGYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c17-14(12-21-11-13-4-2-1-3-5-13)10-16(15(18)19)6-8-20-9-7-16/h1-5,14,17H,6-12H2,(H,18,19).
What are the key properties of 4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid?
4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-phenylmethoxypropyl)oxane-4-carboxylic acid is sourced from PubChem (CID 79422847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).