(3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one

C27H29NO5 — CID 157272492

IUPAC(3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one
SMILESCOc1cc(N2C(=O)[C@](O)(CO)[C@@H]2c2ccc(C)c(OCc3ccccc3)c2)cc(C)c1C
InChIInChI=1S/C27H29NO5/c1-17-10-11-21(13-23(17)33-15-20-8-6-5-7-9-20)25-27(31,16-29)26(30)28(25)22-12-18(2)19(3)24(14-22)32-4/h5-14,25,29,31H,15-16H2,1-4H3/t25-,27-/m0/s1
InChIKeyFZISJKSHCKHVTO-BDYUSTAISA-N
MW447.53 g/mol
LogP4.01
Rot. Bonds7

About (3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one

(3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one (PubChem CID 157272492) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one
PubChem CID157272492
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name(3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one
SMILESCOc1cc(N2C(=O)[C@](O)(CO)[C@@H]2c2ccc(C)c(OCc3ccccc3)c2)cc(C)c1C
InChIInChI=1S/C27H29NO5/c1-17-10-11-21(13-23(17)33-15-20-8-6-5-7-9-20)25-27(31,16-29)26(30)28(25)22-12-18(2)19(3)24(14-22)32-4/h5-14,25,29,31H,15-16H2,1-4H3/t25-,27-/m0/s1
InChIKeyFZISJKSHCKHVTO-BDYUSTAISA-N
XLogP4.01
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(3-ethoxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one
CID 158271797
(3R,4R)-3-(hydroxymethyl)-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 163287277
(4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one
CID 162066764
(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
2,3-bis(4-methoxy-3-phenylmethoxyphenyl)oxirane
CID 14831922
2-(4-methyl-3-phenylmethoxyphenyl)ethanol
CID 117358003
4-(methoxymethyl)-1-methyl-2-phenylmethoxybenzene;phenylmethanol
CID 159469456
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
4-(3,5-dimethoxy-4-methylphenyl)-3-hydroxy-1-oxo-7-phenylmethoxy-4H-isochromene-3-carboxylic acid
CID 11059648
dimethyl 4-(4-methoxy-3-phenylmethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4607750
[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate
CID 158497839
7-chloro-2-(3,4-dimethylphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853435

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one (CID 157272492) is (3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one is COc1cc(N2C(=O)[C@](O)(CO)[C@@H]2c2ccc(C)c(OCc3ccccc3)c2)cc(C)c1C.
What is the InChIKey of (3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one?
The InChIKey is FZISJKSHCKHVTO-BDYUSTAISA-N. The full InChI is InChI=1S/C27H29NO5/c1-17-10-11-21(13-23(17)33-15-20-8-6-5-7-9-20)25-27(31,16-29)26(30)28(25)22-12-18(2)19(3)24(14-22)32-4/h5-14,25,29,31H,15-16H2,1-4H3/t25-,27-/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one?
(3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one has a molecular weight of 447.53 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-3-(hydroxymethyl)-1-(3-methoxy-4,5-dimethylphenyl)-4-(4-methyl-3-phenylmethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 157272492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).