[5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate

C22H25NO9 — CID 131974426

IUPAC[5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate
SMILESCOc1ccc([C@@H]2N(c3cc(OC)c(OC)c(OC)c3)C(=O)[C@]2(O)CO)cc1OC(C)=O
InChIInChI=1S/C22H25NO9/c1-12(25)32-16-8-13(6-7-15(16)28-2)20-22(27,11-24)21(26)23(20)14-9-17(29-3)19(31-5)18(10-14)30-4/h6-10,20,24,27H,11H2,1-5H3/t20-,22-/m0/s1
InChIKeyYQFXTCOELUAQCQ-UNMCSNQZSA-N
MW447.44 g/mol
LogP1.46
Rot. Bonds8

About [5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate

[5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate (PubChem CID 131974426) has the molecular formula C22H25NO9 and a molecular weight of 447.44 g/mol. Its IUPAC name is [5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate
PubChem CID131974426
Molecular FormulaC22H25NO9
Molecular Weight447.44 g/mol
Exact Mass447.15
IUPAC Name[5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate
SMILESCOc1ccc([C@@H]2N(c3cc(OC)c(OC)c(OC)c3)C(=O)[C@]2(O)CO)cc1OC(C)=O
InChIInChI=1S/C22H25NO9/c1-12(25)32-16-8-13(6-7-15(16)28-2)20-22(27,11-24)21(26)23(20)14-9-17(29-3)19(31-5)18(10-14)30-4/h6-10,20,24,27H,11H2,1-5H3/t20-,22-/m0/s1
InChIKeyYQFXTCOELUAQCQ-UNMCSNQZSA-N
XLogP1.46
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-(3-butoxy-4-methoxyphenyl)-3-hydroxy-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-butoxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 158608754
(3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one
CID 157272492
[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate
CID 137456508
(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 131974455
4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 155387203
(3R,4R)-3-(hydroxymethyl)-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 163287277
acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
CID 71380784
(3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 162667268
[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137456504
[5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696844
[4-(1-ethyl-4,4-dimethyl-5-oxoimidazolidin-2-yl)-2-methoxyphenyl] acetate
CID 166237244
[5-[(1R)-1-amino-2-hydroxyethyl]-2-methoxyphenyl] acetate
CID 66514971

Frequently Asked Questions

What is the IUPAC name of [5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate (CID 131974426) is [5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate is COc1ccc([C@@H]2N(c3cc(OC)c(OC)c(OC)c3)C(=O)[C@]2(O)CO)cc1OC(C)=O.
What is the InChIKey of [5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate?
The InChIKey is YQFXTCOELUAQCQ-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H25NO9/c1-12(25)32-16-8-13(6-7-15(16)28-2)20-22(27,11-24)21(26)23(20)14-9-17(29-3)19(31-5)18(10-14)30-4/h6-10,20,24,27H,11H2,1-5H3/t20-,22-/m0/s1.
What are the key properties of [5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate?
[5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate has a molecular weight of 447.44 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 131974426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).