ethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate

C16H22O6 — CID 134927847

IUPACethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate
SMILESC=C(C[C@H]1C=C[C@H](C(C)=O)[C@@H](COC(C)=O)O1)C(=O)OCC
InChIInChI=1S/C16H22O6/c1-5-20-16(19)10(2)8-13-6-7-14(11(3)17)15(22-13)9-21-12(4)18/h6-7,13-15H,2,5,8-9H2,1,3-4H3/t13-,14-,15-/m1/s1
InChIKeyYBARSQFISCOYTI-RBSFLKMASA-N
MW310.35 g/mol
LogP1.59
Rot. Bonds7

About ethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate

ethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate (PubChem CID 134927847) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate
PubChem CID134927847
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Nameethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate
SMILESC=C(C[C@H]1C=C[C@H](C(C)=O)[C@@H](COC(C)=O)O1)C(=O)OCC
InChIInChI=1S/C16H22O6/c1-5-20-16(19)10(2)8-13-6-7-14(11(3)17)15(22-13)9-21-12(4)18/h6-7,13-15H,2,5,8-9H2,1,3-4H3/t13-,14-,15-/m1/s1
InChIKeyYBARSQFISCOYTI-RBSFLKMASA-N
XLogP1.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Acetoxyanthecotulide
CID 11522381
[(1R,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate
CID 49799790
(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one
CID 73355091
[(2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate
CID 171353063
[(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate
CID 163035026
methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate
CID 11009241
ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate
CID 11301819
[(2S,3S,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134882491
ethyl 2-[[(2S,3S,6R)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate
CID 134882603
[(2S,3R,6S)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928855
[(2R,3R,6S)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928856
[(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134929139

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate (CID 134927847) is ethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate is C=C(C[C@H]1C=C[C@H](C(C)=O)[C@@H](COC(C)=O)O1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate?
The InChIKey is YBARSQFISCOYTI-RBSFLKMASA-N. The full InChI is InChI=1S/C16H22O6/c1-5-20-16(19)10(2)8-13-6-7-14(11(3)17)15(22-13)9-21-12(4)18/h6-7,13-15H,2,5,8-9H2,1,3-4H3/t13-,14-,15-/m1/s1.
What are the key properties of ethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate?
ethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate has a molecular weight of 310.35 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate is sourced from PubChem (CID 134927847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).