2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid

C14H18O4 — CID 23726629

IUPAC2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid
SMILESC[C@H]1C[C@H](OCc2ccccc2)[C@H](CC(=O)O)O1
InChIInChI=1S/C14H18O4/c1-10-7-12(13(18-10)8-14(15)16)17-9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,15,16)/t10-,12-,13-/m0/s1
InChIKeyPZSGGBBFBIYILK-DRZSPHRISA-N
MW250.29 g/mol
LogP2.22
Rot. Bonds5

About 2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid

2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid (PubChem CID 23726629) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid
PubChem CID23726629
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid
SMILESC[C@H]1C[C@H](OCc2ccccc2)[C@H](CC(=O)O)O1
InChIInChI=1S/C14H18O4/c1-10-7-12(13(18-10)8-14(15)16)17-9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,15,16)/t10-,12-,13-/m0/s1
InChIKeyPZSGGBBFBIYILK-DRZSPHRISA-N
XLogP2.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R,3S,6R)-6-methyl-3-phenylmethoxyoxan-2-yl]propan-2-one
CID 11032697
[(2R,6R)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 174272359
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 10042151
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531
[(2S,3R,4S,6R)-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 101175724
3-[(3S,6R)-3,6-bis(carboxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]propanoic acid
CID 134866422
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
2-[5-hydroxy-2-(hydroxymethyl)-3-phenylmethoxycyclopentyl]acetic acid
CID 21496336
[(3R,5R,6R)-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 11132398
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
(5S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-ol
CID 126612131

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid (CID 23726629) is 2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid is C[C@H]1C[C@H](OCc2ccccc2)[C@H](CC(=O)O)O1.
What is the InChIKey of 2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid?
The InChIKey is PZSGGBBFBIYILK-DRZSPHRISA-N. The full InChI is InChI=1S/C14H18O4/c1-10-7-12(13(18-10)8-14(15)16)17-9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,15,16)/t10-,12-,13-/m0/s1.
What are the key properties of 2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid?
2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid has a molecular weight of 250.29 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid is sourced from PubChem (CID 23726629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).