(3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one

C40H49NO5Si — CID 139676948

IUPAC(3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one
SMILESCOc1ccc(CC(Cc2ccc(OC)cc2)N2C(=O)[C@@H](OCc3ccccc3)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C40H49NO5Si/c1-40(2,3)47(6,7)46-37(32-16-12-9-13-17-32)36-38(45-28-31-14-10-8-11-15-31)39(42)41(36)33(26-29-18-22-34(43-4)23-19-29)27-30-20-24-35(44-5)25-21-30/h8-25,33,36-38H,26-28H2,1-7H3/t36-,37-,38+/m1/s1
InChIKeyRNVMMEYLFPDPPC-IZNNDHRXSA-N
MW651.92 g/mol
LogP8.42
Rot. Bonds14

About (3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one

(3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one (PubChem CID 139676948) has the molecular formula C40H49NO5Si and a molecular weight of 651.92 g/mol. Its IUPAC name is (3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one
PubChem CID139676948
Molecular FormulaC40H49NO5Si
Molecular Weight651.92 g/mol
Exact Mass651.34
IUPAC Name(3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one
SMILESCOc1ccc(CC(Cc2ccc(OC)cc2)N2C(=O)[C@@H](OCc3ccccc3)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C40H49NO5Si/c1-40(2,3)47(6,7)46-37(32-16-12-9-13-17-32)36-38(45-28-31-14-10-8-11-15-31)39(42)41(36)33(26-29-18-22-34(43-4)23-19-29)27-30-20-24-35(44-5)25-21-30/h8-25,33,36-38H,26-28H2,1-7H3/t36-,37-,38+/m1/s1
InChIKeyRNVMMEYLFPDPPC-IZNNDHRXSA-N
XLogP8.42
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.92
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate
CID 67796524
(3R,4R)-1-benzyl-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-hydroxyazetidin-2-one
CID 10992980
(3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 11048031
(2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one
CID 67817959
(3R,4S)-4-[(R)-hydroxy-(4-methylphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 10363803
tert-butyl-dimethyl-[(2R)-1-phenylpropan-2-yl]oxysilane
CID 59920354
3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
CID 85404241
(3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidine-2,5-dione
CID 102282449
(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one
CID 10602885
benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate
CID 173413439
tert-butyl-dimethyl-[(S)-phenyl-[(2R,3S)-3-phenyloxiran-2-yl]methoxy]silane
CID 11078347
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one (CID 139676948) is (3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one is COc1ccc(CC(Cc2ccc(OC)cc2)N2C(=O)[C@@H](OCc3ccccc3)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of (3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one?
The InChIKey is RNVMMEYLFPDPPC-IZNNDHRXSA-N. The full InChI is InChI=1S/C40H49NO5Si/c1-40(2,3)47(6,7)46-37(32-16-12-9-13-17-32)36-38(45-28-31-14-10-8-11-15-31)39(42)41(36)33(26-29-18-22-34(43-4)23-19-29)27-30-20-24-35(44-5)25-21-30/h8-25,33,36-38H,26-28H2,1-7H3/t36-,37-,38+/m1/s1.
What are the key properties of (3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one?
(3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one has a molecular weight of 651.92 g/mol, XLogP of 8.42, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 139676948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).