2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid

C21H24O5 — CID 70381159

IUPAC2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid
SMILESCC1(C)OC[C@@H](Cc2cccc(OCC(=O)O)c2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C21H24O5/c1-21(2)25-13-17(20(26-21)16-8-4-3-5-9-16)11-15-7-6-10-18(12-15)24-14-19(22)23/h3-10,12,17,20H,11,13-14H2,1-2H3,(H,22,23)/t17-,20-/m1/s1
InChIKeyWHEXKCQVAHDYAB-YLJYHZDGSA-N
MW356.42 g/mol
LogP3.83
Rot. Bonds6

About 2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid

2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid (PubChem CID 70381159) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid
PubChem CID70381159
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid
SMILESCC1(C)OC[C@@H](Cc2cccc(OCC(=O)O)c2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C21H24O5/c1-21(2)25-13-17(20(26-21)16-8-4-3-5-9-16)11-15-7-6-10-18(12-15)24-14-19(22)23/h3-10,12,17,20H,11,13-14H2,1-2H3,(H,22,23)/t17-,20-/m1/s1
InChIKeyWHEXKCQVAHDYAB-YLJYHZDGSA-N
XLogP3.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[3-[(spiro[2.2]pentane-2-carbonylamino)methyl]phenoxy]acetic acid
CID 122107946
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-[(cyclohexylamino)methyl]phenoxy]acetic acid
CID 102535848
2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid
CID 125150216
2-[3-[[[(3R)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid
CID 125150215
2-[3-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-3-oxocyclopentyl]methyl]phenoxy]acetic acid
CID 25211821
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
2-[3-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126075051
(2S)-2-amino-3-[3-(carboxymethoxy)phenyl]propanoic acid
CID 169025333
2-[3-[[(1-methylsulfonylcyclopentanecarbonyl)amino]methyl]phenoxy]acetic acid
CID 119246792
2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid
CID 102535865
2-[3-[(2-benzylcyclopentyl)carbamoyl]phenoxy]acetic acid
CID 119185869

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid (CID 70381159) is 2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid is CC1(C)OC[C@@H](Cc2cccc(OCC(=O)O)c2)[C@@H](c2ccccc2)O1.
What is the InChIKey of 2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid?
The InChIKey is WHEXKCQVAHDYAB-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H24O5/c1-21(2)25-13-17(20(26-21)16-8-4-3-5-9-16)11-15-7-6-10-18(12-15)24-14-19(22)23/h3-10,12,17,20H,11,13-14H2,1-2H3,(H,22,23)/t17-,20-/m1/s1.
What are the key properties of 2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid?
2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid has a molecular weight of 356.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 70381159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).