ethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate

C21H27NO8 — CID 177478686

IUPACethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(/C=N/C[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)=C(\O)c1ccccc1
InChIInChI=1S/C21H27NO8/c1-4-27-19(26)13(15(24)12-8-6-5-7-9-12)10-22-11-14(23)17-16(25)18-20(28-17)30-21(2,3)29-18/h5-10,14,16-18,20,23-25H,4,11H2,1-3H3/b15-13-,22-10+/t14-,16+,17-,18-,20-/m1/s1
InChIKeyMQSIINAKNUXOPI-RRCUVATRSA-N
MW421.45 g/mol
LogP1.19
Rot. Bonds7

About ethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate

ethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate (PubChem CID 177478686) has the molecular formula C21H27NO8 and a molecular weight of 421.45 g/mol. Its IUPAC name is ethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
PubChem CID177478686
Molecular FormulaC21H27NO8
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Nameethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(/C=N/C[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)=C(\O)c1ccccc1
InChIInChI=1S/C21H27NO8/c1-4-27-19(26)13(15(24)12-8-6-5-7-9-12)10-22-11-14(23)17-16(25)18-20(28-17)30-21(2,3)29-18/h5-10,14,16-18,20,23-25H,4,11H2,1-3H3/b15-13-,22-10+/t14-,16+,17-,18-,20-/m1/s1
InChIKeyMQSIINAKNUXOPI-RRCUVATRSA-N
XLogP1.19
TPSA127.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate with MolForge

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Related Compounds

diethyl 2-[[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]methylidene]propanedioate
CID 102302664
ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 3607829
(3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 46780242
(3aR,5R,6S,6aR)-5-[(1S)-2-amino-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 129354002
[(5R,6R)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 22831834
[(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 51441818
2-[(2R)-2-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]isoindole-1,3-dione
CID 16758560
(3aR,5R,6S,6aR)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 102214663
(3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride
CID 46780241

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate (CID 177478686) is ethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate is CCOC(=O)C(/C=N/C[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)=C(\O)c1ccccc1.
What is the InChIKey of ethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
The InChIKey is MQSIINAKNUXOPI-RRCUVATRSA-N. The full InChI is InChI=1S/C21H27NO8/c1-4-27-19(26)13(15(24)12-8-6-5-7-9-12)10-22-11-14(23)17-16(25)18-20(28-17)30-21(2,3)29-18/h5-10,14,16-18,20,23-25H,4,11H2,1-3H3/b15-13-,22-10+/t14-,16+,17-,18-,20-/m1/s1.
What are the key properties of ethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
ethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate has a molecular weight of 421.45 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate is sourced from PubChem (CID 177478686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).