4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

C16H20O4 — CID 70497258

IUPAC4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC[C@@H]2C3CC[C@H](O3)[C@@H]2CO)cc1
InChIInChI=1S/C16H20O4/c17-9-13-12(14-7-8-15(13)20-14)6-3-10-1-4-11(5-2-10)16(18)19/h1-2,4-5,12-15,17H,3,6-9H2,(H,18,19)/t12-,13+,14?,15-/m0/s1
InChIKeyLEFYMRHMSDOYGA-IXXDHKBRSA-N
MW276.33 g/mol
LogP2.10
Rot. Bonds5

About 4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (PubChem CID 70497258) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
PubChem CID70497258
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC[C@@H]2C3CC[C@H](O3)[C@@H]2CO)cc1
InChIInChI=1S/C16H20O4/c17-9-13-12(14-7-8-15(13)20-14)6-3-10-1-4-11(5-2-10)16(18)19/h1-2,4-5,12-15,17H,3,6-9H2,(H,18,19)/t12-,13+,14?,15-/m0/s1
InChIKeyLEFYMRHMSDOYGA-IXXDHKBRSA-N
XLogP2.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[(1S,2S,3R,4R)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70514578
4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70498299
4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70497646
4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70514891
4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70498062
4-[2-(oxan-4-yl)ethyl]benzoic acid
CID 134814520
4-(2-hydroxyethyl)benzoic acid
CID 506062
ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
CID 175291008
4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol
CID 67903673
ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
CID 45157494
4-[[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
CID 70515181
4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid
CID 23468115

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (CID 70497258) is 4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is O=C(O)c1ccc(CC[C@@H]2C3CC[C@H](O3)[C@@H]2CO)cc1.
What is the InChIKey of 4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The InChIKey is LEFYMRHMSDOYGA-IXXDHKBRSA-N. The full InChI is InChI=1S/C16H20O4/c17-9-13-12(14-7-8-15(13)20-14)6-3-10-1-4-11(5-2-10)16(18)19/h1-2,4-5,12-15,17H,3,6-9H2,(H,18,19)/t12-,13+,14?,15-/m0/s1.
What are the key properties of 4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid has a molecular weight of 276.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 70497258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).