[(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate

C18H24O4 — CID 22843177

IUPAC[(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](Cc2cccc(CCO)c2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C18H24O4/c1-12(20)21-11-16-15(17-5-6-18(16)22-17)10-14-4-2-3-13(9-14)7-8-19/h2-4,9,15-19H,5-8,10-11H2,1H3/t15-,16+,17+,18-/m1/s1
InChIKeyWRTMDTFNEXYHSO-VSZNYVQBSA-N
MW304.39 g/mol
LogP2.12
Rot. Bonds6

About [(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate

[(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate (PubChem CID 22843177) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
PubChem CID22843177
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name[(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](Cc2cccc(CCO)c2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C18H24O4/c1-12(20)21-11-16-15(17-5-6-18(16)22-17)10-14-4-2-3-13(9-14)7-8-19/h2-4,9,15-19H,5-8,10-11H2,1H3/t15-,16+,17+,18-/m1/s1
InChIKeyWRTMDTFNEXYHSO-VSZNYVQBSA-N
XLogP2.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate with MolForge

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Related Compounds

2-[3-[(1S)-1-acetyloxy-2-[(2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid
CID 22843171
[3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
CID 59532598
(4S)-3-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 67791991
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-(methylsulfonylmethyl)phenyl]ethanol
CID 117305725
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-aminoethyl)phenyl]ethanol
CID 2749894
2-[3-(2-bromoethyl)phenyl]ethyl acetate
CID 174492765
2-(3-cyclopentylsulfonylphenyl)ethanol
CID 69436577
[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate
CID 11823828
2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid
CID 57236013
3-[3-(aminomethyl)phenyl]propanoic acid;6-oxabicyclo[3.1.0]hexane
CID 174683999

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The IUPAC name of [(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate (CID 22843177) is [(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The canonical SMILES for [(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate is CC(=O)OC[C@H]1[C@@H](Cc2cccc(CCO)c2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of [(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The InChIKey is WRTMDTFNEXYHSO-VSZNYVQBSA-N. The full InChI is InChI=1S/C18H24O4/c1-12(20)21-11-16-15(17-5-6-18(16)22-17)10-14-4-2-3-13(9-14)7-8-19/h2-4,9,15-19H,5-8,10-11H2,1H3/t15-,16+,17+,18-/m1/s1.
What are the key properties of [(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
[(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate has a molecular weight of 304.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate is sourced from PubChem (CID 22843177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).