benzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate

C26H31NO9 — CID 100995054

IUPACbenzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate
SMILESCOC(=O)C[C@H]1O[C@@H]([C@H]2COC(C)(C)O2)C=C1N1C(=O)[C@@H](OC)[C@H]1/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C26H31NO9/c1-26(2)34-15-21(36-26)20-12-18(19(35-20)13-23(29)31-3)27-17(24(32-4)25(27)30)10-11-22(28)33-14-16-8-6-5-7-9-16/h5-12,17,19-21,24H,13-15H2,1-4H3/b11-10+/t17-,19-,20-,21-,24+/m1/s1
InChIKeyRPTSYFCGYHNROO-NMDNYHRBSA-N
MW501.53 g/mol
LogP1.88
Rot. Bonds9

About benzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate

benzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate (PubChem CID 100995054) has the molecular formula C26H31NO9 and a molecular weight of 501.53 g/mol. Its IUPAC name is benzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate
PubChem CID100995054
Molecular FormulaC26H31NO9
Molecular Weight501.53 g/mol
Exact Mass501.20
IUPAC Namebenzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate
SMILESCOC(=O)C[C@H]1O[C@@H]([C@H]2COC(C)(C)O2)C=C1N1C(=O)[C@@H](OC)[C@H]1/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C26H31NO9/c1-26(2)34-15-21(36-26)20-12-18(19(35-20)13-23(29)31-3)27-17(24(32-4)25(27)30)10-11-22(28)33-14-16-8-6-5-7-9-16/h5-12,17,19-21,24H,13-15H2,1-4H3/b11-10+/t17-,19-,20-,21-,24+/m1/s1
InChIKeyRPTSYFCGYHNROO-NMDNYHRBSA-N
XLogP1.88
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate with MolForge

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Related Compounds

benzyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10015565
ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate
CID 138966865
benzyl (3aR,4R,6aS)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11245812
benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
CID 170055279
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
(3R,4S)-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 11069431
benzyl (4aR,6S,8aS)-2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 71514369
5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
CID 5255538
benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate
CID 11845705
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 11025236
benzyl 3-phenylprop-2-enoate;2,5-dimethoxyoxolane
CID 70005636
ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate
CID 10948526

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate?
The IUPAC name of benzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate (CID 100995054) is benzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate?
The canonical SMILES for benzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate is COC(=O)C[C@H]1O[C@@H]([C@H]2COC(C)(C)O2)C=C1N1C(=O)[C@@H](OC)[C@H]1/C=C/C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate?
The InChIKey is RPTSYFCGYHNROO-NMDNYHRBSA-N. The full InChI is InChI=1S/C26H31NO9/c1-26(2)34-15-21(36-26)20-12-18(19(35-20)13-23(29)31-3)27-17(24(32-4)25(27)30)10-11-22(28)33-14-16-8-6-5-7-9-16/h5-12,17,19-21,24H,13-15H2,1-4H3/b11-10+/t17-,19-,20-,21-,24+/m1/s1.
What are the key properties of benzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate?
benzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate has a molecular weight of 501.53 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-[(2R,3S)-1-[(2R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxy-2-oxoethyl)-2,5-dihydrofuran-3-yl]-3-methoxy-4-oxoazetidin-2-yl]prop-2-enoate is sourced from PubChem (CID 100995054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).