[2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate

C22H29NO7 — CID 91389548

IUPAC[2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate
SMILES[2H]C([2H])([2H])Oc1cc(CCO[C@@H]2CCCC[C@H]2n2c(O)cc(OC(C)=O)c2O)ccc1OC
InChIInChI=1S/C22H29NO7/c1-14(24)30-20-13-21(25)23(22(20)26)16-6-4-5-7-17(16)29-11-10-15-8-9-18(27-2)19(12-15)28-3/h8-9,12-13,16-17,25-26H,4-7,10-11H2,1-3H3/t16-,17-/m1/s1/i3D3
InChIKeySABKJIGWWUXGSD-RJECSRJASA-N
MW422.49 g/mol
LogP3.58
Rot. Bonds9

About [2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate

[2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate (PubChem CID 91389548) has the molecular formula C22H29NO7 and a molecular weight of 422.49 g/mol. Its IUPAC name is [2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate.

Molecular Properties

Compound Name[2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate
PubChem CID91389548
Molecular FormulaC22H29NO7
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name[2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate
SMILES[2H]C([2H])([2H])Oc1cc(CCO[C@@H]2CCCC[C@H]2n2c(O)cc(OC(C)=O)c2O)ccc1OC
InChIInChI=1S/C22H29NO7/c1-14(24)30-20-13-21(25)23(22(20)26)16-6-4-5-7-17(16)29-11-10-15-8-9-18(27-2)19(12-15)28-3/h8-9,12-13,16-17,25-26H,4-7,10-11H2,1-3H3/t16-,17-/m1/s1/i3D3
InChIKeySABKJIGWWUXGSD-RJECSRJASA-N
XLogP3.58
TPSA99.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate?
The IUPAC name of [2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate (CID 91389548) is [2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate.
What is the SMILES notation for [2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate?
The canonical SMILES for [2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate is [2H]C([2H])([2H])Oc1cc(CCO[C@@H]2CCCC[C@H]2n2c(O)cc(OC(C)=O)c2O)ccc1OC.
What is the InChIKey of [2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate?
The InChIKey is SABKJIGWWUXGSD-RJECSRJASA-N. The full InChI is InChI=1S/C22H29NO7/c1-14(24)30-20-13-21(25)23(22(20)26)16-6-4-5-7-17(16)29-11-10-15-8-9-18(27-2)19(12-15)28-3/h8-9,12-13,16-17,25-26H,4-7,10-11H2,1-3H3/t16-,17-/m1/s1/i3D3.
What are the key properties of [2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate?
[2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate has a molecular weight of 422.49 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate is sourced from PubChem (CID 91389548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).