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

C16H22O7 — CID 11301819

IUPACethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate
SMILESC=C(C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)C(=O)OCC
InChIInChI=1S/C16H22O7/c1-5-20-16(19)10(2)8-13-6-7-14(22-12(4)18)15(23-13)9-21-11(3)17/h6-7,13-15H,2,5,8-9H2,1,3-4H3/t13-,14-,15+/m0/s1
InChIKeyZKZZSTSYJPCOKZ-SOUVJXGZSA-N
MW326.35 g/mol
LogP1.31
Rot. Bonds7

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

ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate (PubChem CID 11301819) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate
PubChem CID11301819
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Nameethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate
SMILESC=C(C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)C(=O)OCC
InChIInChI=1S/C16H22O7/c1-5-20-16(19)10(2)8-13-6-7-14(22-12(4)18)15(23-13)9-21-11(3)17/h6-7,13-15H,2,5,8-9H2,1,3-4H3/t13-,14-,15+/m0/s1
InChIKeyZKZZSTSYJPCOKZ-SOUVJXGZSA-N
XLogP1.31
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hyptolide
CID 11485463
Anamarine
CID 5477554
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
CID 162664466
Spicigeroide
CID 10251859
(6-Acetyl-2,3,4-triacetyloxy-7-oxooct-5-enyl) acetate
CID 44342267
(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one
CID 73355091
methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate
CID 10038667
[(2S,3S)-6-oxo-2-[(Z,3S,4S,6R)-3,4,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate
CID 163059530
[(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate
CID 163092781
[(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate
CID 11430236
10-Epi-anamarine
CID 45028006
[(E,2S,3S,4S,5R)-3,4,5-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate
CID 11373671

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate (CID 11301819) is ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate is C=C(C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate?
The InChIKey is ZKZZSTSYJPCOKZ-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H22O7/c1-5-20-16(19)10(2)8-13-6-7-14(22-12(4)18)15(23-13)9-21-11(3)17/h6-7,13-15H,2,5,8-9H2,1,3-4H3/t13-,14-,15+/m0/s1.
What are the key properties of ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate?
ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate has a molecular weight of 326.35 g/mol, XLogP of 1.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate is sourced from PubChem (CID 11301819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).