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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]but-2-enoate

C27H35NO9 — CID 11005809

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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]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@@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C27H35NO9/c1-26(2)33-14-17(35-26)22-21(36-27(3,4)37-22)16(12-13-18(29)31-5)28-19(24(32-6)25(28)30)23-20(34-23)15-10-8-7-9-11-15/h7-13,16-17,19-24H,14H2,1-6H3/b13-12+/t16-,17+,19-,20-,21+,22+,23-,24+/m0/s1
InChIKeyKRFYYXYMEOTGJQ-JYWSZDEQSA-N
MW517.58 g/mol
LogP2.12
Rot. Bonds8

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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]but-2-enoate (PubChem CID 11005809) has the molecular formula C27H35NO9 and a molecular weight of 517.58 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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]but-2-enoate
PubChem CID11005809
Molecular FormulaC27H35NO9
Molecular Weight517.58 g/mol
Exact Mass517.23
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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]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@@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C27H35NO9/c1-26(2)33-14-17(35-26)22-21(36-27(3,4)37-22)16(12-13-18(29)31-5)28-19(24(32-6)25(28)30)23-20(34-23)15-10-8-7-9-11-15/h7-13,16-17,19-24H,14H2,1-6H3/b13-12+/t16-,17+,19-,20-,21+,22+,23-,24+/m0/s1
InChIKeyKRFYYXYMEOTGJQ-JYWSZDEQSA-N
XLogP2.12
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]but-2-enoate with MolForge

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Related Compounds

(6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione
CID 139093535
(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,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate
CID 10524734
[(2S,3R)-1-benzyl-2-[(4S,5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl] acetate
CID 10549473
(3R,4S)-1-benzyl-4-[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10623126
(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10664246
[(2R)-1-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-oxoazetidin-1-yl]pent-4-en-2-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10742675
[(2R)-1-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-oxoazetidin-1-yl]pent-4-en-2-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 10766423
(3S,4R)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl]-3-methoxy-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-2-one
CID 10862288
(2R)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]acetaldehyde
CID 10874219
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

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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]but-2-enoate (CID 11005809) 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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]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@@H]1O[C@H]1c1ccccc1.
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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]but-2-enoate?
The InChIKey is KRFYYXYMEOTGJQ-JYWSZDEQSA-N. The full InChI is InChI=1S/C27H35NO9/c1-26(2)33-14-17(35-26)22-21(36-27(3,4)37-22)16(12-13-18(29)31-5)28-19(24(32-6)25(28)30)23-20(34-23)15-10-8-7-9-11-15/h7-13,16-17,19-24H,14H2,1-6H3/b13-12+/t16-,17+,19-,20-,21+,22+,23-,24+/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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]but-2-enoate has a molecular weight of 517.58 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]but-2-enoate is sourced from PubChem (CID 11005809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).