[(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C15H23NO6 — CID 16758241

IUPAC[(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](CCON=C(C)C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C15H23NO6/c1-10(2)16-20-8-7-13-5-6-14(21-12(4)18)15(22-13)9-19-11(3)17/h5-6,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1
InChIKeyNLSWTORGLXVICM-KKUMJFAQSA-N
MW313.35 g/mol
LogP1.61
Rot. Bonds7

About [(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 16758241) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is [(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID16758241
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Name[(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](CCON=C(C)C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C15H23NO6/c1-10(2)16-20-8-7-13-5-6-14(21-12(4)18)15(22-13)9-19-11(3)17/h5-6,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1
InChIKeyNLSWTORGLXVICM-KKUMJFAQSA-N
XLogP1.61
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101196752
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[3-acetyloxy-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73324399
[(2R,3S,6S)-3-acetyloxy-6-[12-[[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]dodecoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11966603
[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4E)-4-[2-[(2S,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]pentanoate
CID 16758381
[(2R,3S,6R)-3-acetyloxy-6-cyano-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10955640
[3-acetyloxy-6-[4-[3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 123617972

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 16758241) is [(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](CCON=C(C)C)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is NLSWTORGLXVICM-KKUMJFAQSA-N. The full InChI is InChI=1S/C15H23NO6/c1-10(2)16-20-8-7-13-5-6-14(21-12(4)18)15(22-13)9-19-11(3)17/h5-6,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1.
What are the key properties of [(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 313.35 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 16758241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).