methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate

C29H37NO10 — CID 10875404

IUPACmethyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate
SMILESCOC(=O)/C=C/[C@@H]([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)N1C(=O)[C@@H](OC)[C@H]1/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C29H37NO10/c1-28(2)37-17-21(38-28)26-24(39-29(3,4)40-26)19(12-14-22(31)34-5)30-20(25(35-6)27(30)33)13-15-23(32)36-16-18-10-8-7-9-11-18/h7-15,19-21,24-26H,16-17H2,1-6H3/b14-12+,15-13+/t19-,20+,21+,24+,25-,26+/m0/s1
InChIKeyFZOQOKFUZUKZFD-GVNQBUKASA-N
MW559.61 g/mol
LogP2.28
Rot. Bonds10

About methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate

methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate (PubChem CID 10875404) has the molecular formula C29H37NO10 and a molecular weight of 559.61 g/mol. Its IUPAC name is methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate
PubChem CID10875404
Molecular FormulaC29H37NO10
Molecular Weight559.61 g/mol
Exact Mass559.24
IUPAC Namemethyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate
SMILESCOC(=O)/C=C/[C@@H]([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)N1C(=O)[C@@H](OC)[C@H]1/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C29H37NO10/c1-28(2)37-17-21(38-28)26-24(39-29(3,4)40-26)19(12-14-22(31)34-5)30-20(25(35-6)27(30)33)13-15-23(32)36-16-18-10-8-7-9-11-18/h7-15,19-21,24-26H,16-17H2,1-6H3/b14-12+,15-13+/t19-,20+,21+,24+,25-,26+/m0/s1
InChIKeyFZOQOKFUZUKZFD-GVNQBUKASA-N
XLogP2.28
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate with MolForge

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Related Compounds

(1S,2R)-1-((2R,3R)-3-acetamido-6-(benzoyloxy)-6-(methoxycarbonyl)-3,6-dihydro-2H-pyran-2-yl)propane-1,2,3-triyl triacetate
CID 57332451
methyl (4R,5R)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 101773082
methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134864429
tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135001485
benzyl 2-[2-[2-[2-[[(2R,3R,4R,5S)-5-acetamido-1,3,4-triacetyloxyhexan-2-yl]oxymethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 68240148
(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-one
CID 123307028
(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]ethyl]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 140611234
[(S)-[(4S,5R)-3-acetyl-2-oxo-4-(phenylmethoxymethyl)-1,3-oxazolidin-5-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate
CID 402834
(3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10050235
methyl 2-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]propanoate
CID 10522721
(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one
CID 10570463
[(R)-[(4R,5S)-3-acetyl-2-oxo-4-(phenylmethoxymethyl)-1,3-oxazolidin-5-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate
CID 10598264

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate?
The IUPAC name of methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate (CID 10875404) is methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate?
The canonical SMILES for methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate is COC(=O)/C=C/[C@@H]([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)N1C(=O)[C@@H](OC)[C@H]1/C=C/C(=O)OCc1ccccc1.
What is the InChIKey of methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate?
The InChIKey is FZOQOKFUZUKZFD-GVNQBUKASA-N. The full InChI is InChI=1S/C29H37NO10/c1-28(2)37-17-21(38-28)26-24(39-29(3,4)40-26)19(12-14-22(31)34-5)30-20(25(35-6)27(30)33)13-15-23(32)36-16-18-10-8-7-9-11-18/h7-15,19-21,24-26H,16-17H2,1-6H3/b14-12+,15-13+/t19-,20+,21+,24+,25-,26+/m0/s1.
What are the key properties of methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate?
methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate has a molecular weight of 559.61 g/mol, XLogP of 2.28, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]azetidin-1-yl]but-2-enoate is sourced from PubChem (CID 10875404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).