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

C20H26O5 — CID 10247030

IUPACmethyl 2-[2-[2-[(1S,2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CC[C@@H]1[C@H](COC(C)=O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H26O5/c1-13(21)24-12-17-16(18-9-10-19(17)25-18)8-7-14-5-3-4-6-15(14)11-20(22)23-2/h3-6,16-19H,7-12H2,1-2H3/t16-,17+,18+,19-/m1/s1
InChIKeyJOCBPQGTMBWARS-YDZRNGNQSA-N
MW346.42 g/mol
LogP2.69
Rot. Bonds7

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

methyl 2-[2-[2-[(1S,2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetate (PubChem CID 10247030) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is methyl 2-[2-[2-[(1S,2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[(1S,2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetate
PubChem CID10247030
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namemethyl 2-[2-[2-[(1S,2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CC[C@@H]1[C@H](COC(C)=O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H26O5/c1-13(21)24-12-17-16(18-9-10-19(17)25-18)8-7-14-5-3-4-6-15(14)11-20(22)23-2/h3-6,16-19H,7-12H2,1-2H3/t16-,17+,18+,19-/m1/s1
InChIKeyJOCBPQGTMBWARS-YDZRNGNQSA-N
XLogP2.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 67743532
[(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
CID 22843177
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
methyl 2-(2-butylphenyl)acetate
CID 141125258
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
methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate
CID 10256395
methyl 2-[2-[(1-aminocyclopropyl)methyl]phenyl]acetate
CID 115031363
methyl 2-(2-cyclopentylphenyl)acetate
CID 117047538
methyl 2-[2-[(cycloheptylamino)methyl]phenyl]acetate
CID 115461578
methyl 2-[2-[(1-cyclopropylethylamino)methyl]phenyl]acetate
CID 115461620
methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate
CID 106133501
methyl 2-[2-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]acetate
CID 115462531

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[(1S,2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[2-[(1S,2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetate (CID 10247030) is methyl 2-[2-[2-[(1S,2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[(1S,2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[2-[(1S,2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetate is COC(=O)Cc1ccccc1CC[C@@H]1[C@H](COC(C)=O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of methyl 2-[2-[2-[(1S,2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetate?
The InChIKey is JOCBPQGTMBWARS-YDZRNGNQSA-N. The full InChI is InChI=1S/C20H26O5/c1-13(21)24-12-17-16(18-9-10-19(17)25-18)8-7-14-5-3-4-6-15(14)11-20(22)23-2/h3-6,16-19H,7-12H2,1-2H3/t16-,17+,18+,19-/m1/s1.
What are the key properties of methyl 2-[2-[2-[(1S,2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetate?
methyl 2-[2-[2-[(1S,2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetate has a molecular weight of 346.42 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[(1S,2R,3R,4R)-3-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetate is sourced from PubChem (CID 10247030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).