cis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid

C25H28O5 — CID 90409279

IUPACcis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1CCC12CCC(c3cccc(Oc4ccc(O)cc4)c3)(CC1)OC2
InChIInChI=1S/C25H28O5/c26-19-4-6-20(7-5-19)30-21-3-1-2-18(15-21)25-12-10-24(11-13-25,16-29-25)9-8-17-14-22(17)23(27)28/h1-7,15,17,22,26H,8-14,16H2,(H,27,28)/t17-,22-,24?,25?/m1/s1
InChIKeyFVBKKQXGGUWFQE-RAAUWPANSA-N
MW408.49 g/mol
LogP5.47
Rot. Bonds7

About cis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid

cis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid (PubChem CID 90409279) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is cis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid
PubChem CID90409279
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Namecis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1CCC12CCC(c3cccc(Oc4ccc(O)cc4)c3)(CC1)OC2
InChIInChI=1S/C25H28O5/c26-19-4-6-20(7-5-19)30-21-3-1-2-18(15-21)25-12-10-24(11-13-25,16-29-25)9-8-17-14-22(17)23(27)28/h1-7,15,17,22,26H,8-14,16H2,(H,27,28)/t17-,22-,24?,25?/m1/s1
InChIKeyFVBKKQXGGUWFQE-RAAUWPANSA-N
XLogP5.47
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid (CID 90409279) is cis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1CCC12CCC(c3cccc(Oc4ccc(O)cc4)c3)(CC1)OC2.
What is the InChIKey of cis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is FVBKKQXGGUWFQE-RAAUWPANSA-N. The full InChI is InChI=1S/C25H28O5/c26-19-4-6-20(7-5-19)30-21-3-1-2-18(15-21)25-12-10-24(11-13-25,16-29-25)9-8-17-14-22(17)23(27)28/h1-7,15,17,22,26H,8-14,16H2,(H,27,28)/t17-,22-,24?,25?/m1/s1.
What are the key properties of cis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid?
cis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 408.49 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90409279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).