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(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

C22H27NO8 — CID 131974455

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOC[C@@]1(OC)C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(O)c1
InChIInChI=1S/C22H27NO8/c1-26-12-22(31-6)20(13-7-8-16(27-2)15(24)9-13)23(21(22)25)14-10-17(28-3)19(30-5)18(11-14)29-4/h7-11,20,24H,12H2,1-6H3/t20-,22-/m0/s1
InChIKeyISLAIDAWAKALLZ-UNMCSNQZSA-N
MW433.46 g/mol
LogP2.55
Rot. Bonds9

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

(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (PubChem CID 131974455) has the molecular formula C22H27NO8 and a molecular weight of 433.46 g/mol. Its IUPAC name is (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
PubChem CID131974455
Molecular FormulaC22H27NO8
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC Name(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOC[C@@]1(OC)C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(O)c1
InChIInChI=1S/C22H27NO8/c1-26-12-22(31-6)20(13-7-8-16(27-2)15(24)9-13)23(21(22)25)14-10-17(28-3)19(30-5)18(11-14)29-4/h7-11,20,24H,12H2,1-6H3/t20-,22-/m0/s1
InChIKeyISLAIDAWAKALLZ-UNMCSNQZSA-N
XLogP2.55
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (CID 131974455) is (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is COC[C@@]1(OC)C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(O)c1.
What is the InChIKey of (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The InChIKey is ISLAIDAWAKALLZ-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H27NO8/c1-26-12-22(31-6)20(13-7-8-16(27-2)15(24)9-13)23(21(22)25)14-10-17(28-3)19(30-5)18(11-14)29-4/h7-11,20,24H,12H2,1-6H3/t20-,22-/m0/s1.
What are the key properties of (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one has a molecular weight of 433.46 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 131974455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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