(3R,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

C20H23NO7 — CID 131953485

IUPAC(3R,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@H]2[C@H](CO)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C20H23NO7/c1-25-15-6-5-11(7-14(15)23)18-13(10-22)20(24)21(18)12-8-16(26-2)19(28-4)17(9-12)27-3/h5-9,13,18,22-23H,10H2,1-4H3/t13-,18-/m0/s1
InChIKeyJJGIUCCUMYQUIO-UGSOOPFHSA-N
MW389.40 g/mol
LogP2.12
Rot. Bonds7

About (3R,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

(3R,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (PubChem CID 131953485) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is (3R,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
PubChem CID131953485
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name(3R,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@H]2[C@H](CO)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C20H23NO7/c1-25-15-6-5-11(7-14(15)23)18-13(10-22)20(24)21(18)12-8-16(26-2)19(28-4)17(9-12)27-3/h5-9,13,18,22-23H,10H2,1-4H3/t13-,18-/m0/s1
InChIKeyJJGIUCCUMYQUIO-UGSOOPFHSA-N
XLogP2.12
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (CID 131953485) is (3R,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is COc1ccc([C@H]2[C@H](CO)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O.
What is the InChIKey of (3R,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The InChIKey is JJGIUCCUMYQUIO-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H23NO7/c1-25-15-6-5-11(7-14(15)23)18-13(10-22)20(24)21(18)12-8-16(26-2)19(28-4)17(9-12)27-3/h5-9,13,18,22-23H,10H2,1-4H3/t13-,18-/m0/s1.
What are the key properties of (3R,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
(3R,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one has a molecular weight of 389.40 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 131953485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).