(3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one

C34H35NO6 — CID 24767024

IUPAC(3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2(O)COCc2ccccc2)cc1
InChIInChI=1S/C34H35NO6/c1-38-30-19-17-26(18-20-30)21-35-33(36)31(40-23-28-13-7-3-8-14-28)32(41-24-29-15-9-4-10-16-29)34(35,37)25-39-22-27-11-5-2-6-12-27/h2-20,31-32,37H,21-25H2,1H3/t31-,32-,34?/m0/s1
InChIKeyUYJVQZFPGGTZNZ-QKZQDKRESA-N
MW553.66 g/mol
LogP5.11
Rot. Bonds13

About (3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one

(3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one (PubChem CID 24767024) has the molecular formula C34H35NO6 and a molecular weight of 553.66 g/mol. Its IUPAC name is (3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one
PubChem CID24767024
Molecular FormulaC34H35NO6
Molecular Weight553.66 g/mol
Exact Mass553.25
IUPAC Name(3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2(O)COCc2ccccc2)cc1
InChIInChI=1S/C34H35NO6/c1-38-30-19-17-26(18-20-30)21-35-33(36)31(40-23-28-13-7-3-8-14-28)32(41-24-29-15-9-4-10-16-29)34(35,37)25-39-22-27-11-5-2-6-12-27/h2-20,31-32,37H,21-25H2,1H3/t31-,32-,34?/m0/s1
InChIKeyUYJVQZFPGGTZNZ-QKZQDKRESA-N
XLogP5.11
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one
CID 53230760
(3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one
CID 139095353
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 59226813
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-bis(2-phenylethyl)-3-phenylmethoxyazetidin-2-one
CID 139090897
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
(5S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxy-6-prop-2-enylpiperidin-2-one
CID 141068643
ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 102197100
(3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 15470886
(4R,5R)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426933
(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
(3R,4R)-4-(iodomethyl)-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 11452971
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 59226849

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one?
The IUPAC name of (3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one (CID 24767024) is (3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one?
The canonical SMILES for (3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one is COc1ccc(CN2C(=O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2(O)COCc2ccccc2)cc1.
What is the InChIKey of (3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one?
The InChIKey is UYJVQZFPGGTZNZ-QKZQDKRESA-N. The full InChI is InChI=1S/C34H35NO6/c1-38-30-19-17-26(18-20-30)21-35-33(36)31(40-23-28-13-7-3-8-14-28)32(41-24-29-15-9-4-10-16-29)34(35,37)25-39-22-27-11-5-2-6-12-27/h2-20,31-32,37H,21-25H2,1H3/t31-,32-,34?/m0/s1.
What are the key properties of (3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one?
(3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one has a molecular weight of 553.66 g/mol, XLogP of 5.11, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 24767024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).