2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid

C24H34O5 — CID 18598339

IUPAC2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C[C@H]2[C@H](CCCC3CCCC(O)C3)[C@@H]3CC[C@H]2O3)c1
InChIInChI=1S/C24H34O5/c25-18-7-1-4-16(12-18)5-3-9-20-21(23-11-10-22(20)29-23)14-17-6-2-8-19(13-17)28-15-24(26)27/h2,6,8,13,16,18,20-23,25H,1,3-5,7,9-12,14-15H2,(H,26,27)/t16?,18?,20-,21-,22-,23+/m0/s1
InChIKeyAZFHOLVWODCTMZ-AMZHVLLSSA-N
MW402.53 g/mol
LogP4.21
Rot. Bonds9

About 2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid

2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid (PubChem CID 18598339) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
PubChem CID18598339
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C[C@H]2[C@H](CCCC3CCCC(O)C3)[C@@H]3CC[C@H]2O3)c1
InChIInChI=1S/C24H34O5/c25-18-7-1-4-16(12-18)5-3-9-20-21(23-11-10-22(20)29-23)14-17-6-2-8-19(13-17)28-15-24(26)27/h2,6,8,13,16,18,20-23,25H,1,3-5,7,9-12,14-15H2,(H,26,27)/t16?,18?,20-,21-,22-,23+/m0/s1
InChIKeyAZFHOLVWODCTMZ-AMZHVLLSSA-N
XLogP4.21
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
CID 18598925
2-[3-[[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
CID 18598920
2-[3-[2-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid
CID 18598931
2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid
CID 18598924
7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid
CID 18598922
2-[3-[(cyclohexylamino)methyl]phenoxy]acetic acid
CID 102535848
2-[3-[[2-(3-methylcyclohexyl)acetyl]amino]phenoxy]acetic acid
CID 119224899
2-[3-[[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]methyl]phenoxy]acetic acid
CID 119246566
3-[3-(cyclohexylmethyl)phenoxy]propan-1-ol
CID 86023496
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-[(2-benzylcyclopentyl)carbamoyl]phenoxy]acetic acid
CID 119185869
2-[3-[(2-cyclohexylacetyl)amino]phenoxy]acetic acid
CID 61058468

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid (CID 18598339) is 2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(C[C@H]2[C@H](CCCC3CCCC(O)C3)[C@@H]3CC[C@H]2O3)c1.
What is the InChIKey of 2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid?
The InChIKey is AZFHOLVWODCTMZ-AMZHVLLSSA-N. The full InChI is InChI=1S/C24H34O5/c25-18-7-1-4-16(12-18)5-3-9-20-21(23-11-10-22(20)29-23)14-17-6-2-8-19(13-17)28-15-24(26)27/h2,6,8,13,16,18,20-23,25H,1,3-5,7,9-12,14-15H2,(H,26,27)/t16?,18?,20-,21-,22-,23+/m0/s1.
What are the key properties of 2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid?
2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid has a molecular weight of 402.53 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1R,2S,3S,4S)-3-[3-(3-hydroxycyclohexyl)propyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 18598339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).