[(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate

C11H15NO4 — CID 10242764

IUPAC[(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCCO[C@@H]1C=C[C@H](OC(C)=O)[C@@H](CC#N)O1
InChIInChI=1S/C11H15NO4/c1-3-14-11-5-4-9(15-8(2)13)10(16-11)6-7-12/h4-5,9-11H,3,6H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyVVHDIZWFSQKAQB-AXFHLTTASA-N
MW225.24 g/mol
LogP1.15
Rot. Bonds4

About [(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate

[(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 10242764) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is [(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID10242764
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name[(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCCO[C@@H]1C=C[C@H](OC(C)=O)[C@@H](CC#N)O1
InChIInChI=1S/C11H15NO4/c1-3-14-11-5-4-9(15-8(2)13)10(16-11)6-7-12/h4-5,9-11H,3,6H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyVVHDIZWFSQKAQB-AXFHLTTASA-N
XLogP1.15
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
(3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14214897
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(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
[(2R,3S)-3-acetyloxy-6-but-3-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 15143759
[(2R,3S,6S)-3-acetyloxy-6-(2-methylprop-2-enoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10517156
[(2R,3S,6S)-3-acetyloxy-6-pent-4-enoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10424757
[(2R,3S,6S)-3-acetyloxy-6-[(E)-hex-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101193810
(3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate
CID 12897407
acetic acid;(6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl)methanol
CID 70572460

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate (CID 10242764) is [(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate is CCO[C@@H]1C=C[C@H](OC(C)=O)[C@@H](CC#N)O1.
What is the InChIKey of [(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is VVHDIZWFSQKAQB-AXFHLTTASA-N. The full InChI is InChI=1S/C11H15NO4/c1-3-14-11-5-4-9(15-8(2)13)10(16-11)6-7-12/h4-5,9-11H,3,6H2,1-2H3/t9-,10+,11-/m0/s1.
What are the key properties of [(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate?
[(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 225.24 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-2-(cyanomethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 10242764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).