[(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C21H31NO11 — CID 16758398

IUPAC[(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](C/C=N\OC[C@@H](O)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C21H31NO11/c1-11(23)27-10-16-15(29-12(2)24)6-5-13(30-16)7-8-22-28-9-14(25)18-17(26)19-20(31-18)33-21(3,4)32-19/h5-6,8,13-20,25-26H,7,9-10H2,1-4H3/b22-8-/t13-,14+,15-,16-,17+,18+,19-,20-/m0/s1
InChIKeyJKTOIRNXHNUEEU-ONQHQLRZSA-N
MW473.48 g/mol
LogP-0.20
Rot. Bonds9

About [(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 16758398) has the molecular formula C21H31NO11 and a molecular weight of 473.48 g/mol. Its IUPAC name is [(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID16758398
Molecular FormulaC21H31NO11
Molecular Weight473.48 g/mol
Exact Mass473.19
IUPAC Name[(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](C/C=N\OC[C@@H](O)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C21H31NO11/c1-11(23)27-10-16-15(29-12(2)24)6-5-13(30-16)7-8-22-28-9-14(25)18-17(26)19-20(31-18)33-21(3,4)32-19/h5-6,8,13-20,25-26H,7,9-10H2,1-4H3/b22-8-/t13-,14+,15-,16-,17+,18+,19-,20-/m0/s1
InChIKeyJKTOIRNXHNUEEU-ONQHQLRZSA-N
XLogP-0.20
TPSA151.57 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526273
[(2S,3S)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 177499378
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
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
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153
[(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758241
(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
[3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73324386
[(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636825
(1R)-1-[(3aR,5R,6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 6541035

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 16758398) is [(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](C/C=N\OC[C@@H](O)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is JKTOIRNXHNUEEU-ONQHQLRZSA-N. The full InChI is InChI=1S/C21H31NO11/c1-11(23)27-10-16-15(29-12(2)24)6-5-13(30-16)7-8-22-28-9-14(25)18-17(26)19-20(31-18)33-21(3,4)32-19/h5-6,8,13-20,25-26H,7,9-10H2,1-4H3/b22-8-/t13-,14+,15-,16-,17+,18+,19-,20-/m0/s1.
What are the key properties of [(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 473.48 g/mol, XLogP of -0.20, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 16758398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).