cis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate

C20H26O4 — CID 90408328

IUPACcis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1CCC12CCC(c3cccc(O)c3)(CC1)OC2
InChIInChI=1S/C20H26O4/c1-23-18(22)17-11-14(17)5-6-19-7-9-20(10-8-19,24-13-19)15-3-2-4-16(21)12-15/h2-4,12,14,17,21H,5-11,13H2,1H3/t14-,17-,19?,20?/m1/s1
InChIKeyMGFMLUNMESHBQF-VTZLJADTSA-N
MW330.42 g/mol
LogP3.77
Rot. Bonds5

About cis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate

cis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate (PubChem CID 90408328) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate
PubChem CID90408328
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Namecis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1CCC12CCC(c3cccc(O)c3)(CC1)OC2
InChIInChI=1S/C20H26O4/c1-23-18(22)17-11-14(17)5-6-19-7-9-20(10-8-19,24-13-19)15-3-2-4-16(21)12-15/h2-4,12,14,17,21H,5-11,13H2,1H3/t14-,17-,19?,20?/m1/s1
InChIKeyMGFMLUNMESHBQF-VTZLJADTSA-N
XLogP3.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate (CID 90408328) is cis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@H]1CCC12CCC(c3cccc(O)c3)(CC1)OC2.
What is the InChIKey of cis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate?
The InChIKey is MGFMLUNMESHBQF-VTZLJADTSA-N. The full InChI is InChI=1S/C20H26O4/c1-23-18(22)17-11-14(17)5-6-19-7-9-20(10-8-19,24-13-19)15-3-2-4-16(21)12-15/h2-4,12,14,17,21H,5-11,13H2,1H3/t14-,17-,19?,20?/m1/s1.
What are the key properties of cis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate?
cis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate has a molecular weight of 330.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90408328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).