[(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate

C15H18O7 — CID 118146615

IUPAC[(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/[C@H]1O[C@H]2C(=C[C@H]1OC(C)=O)C(=O)O[C@H]2C
InChIInChI=1S/C15H18O7/c1-8-14-11(15(18)20-8)7-13(21-10(3)17)12(22-14)5-4-6-19-9(2)16/h4-5,7-8,12-14H,6H2,1-3H3/b5-4+/t8-,12+,13+,14+/m0/s1
InChIKeyMLOFMOTVOMZMDL-ARELBIPDSA-N
MW310.30 g/mol
LogP0.68
Rot. Bonds4

About [(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate

[(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate (PubChem CID 118146615) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is [(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate
PubChem CID118146615
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name[(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/[C@H]1O[C@H]2C(=C[C@H]1OC(C)=O)C(=O)O[C@H]2C
InChIInChI=1S/C15H18O7/c1-8-14-11(15(18)20-8)7-13(21-10(3)17)12(22-14)5-4-6-19-9(2)16/h4-5,7-8,12-14H,6H2,1-3H3/b5-4+/t8-,12+,13+,14+/m0/s1
InChIKeyMLOFMOTVOMZMDL-ARELBIPDSA-N
XLogP0.68
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.68
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'}

Analyze [(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate with MolForge

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Related Compounds

3-epi-Waol A
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Waol A FD-211
CID 10354084
(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
Theissenolactone C
CID 56593440
tan-2483A
CID 9859151
(2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
CID 56593441
(3aR,5R,9bR)-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 371285
(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one
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[(2S,3S,4E)-2-methyl-5-oxo-4-tetradecylideneoxolan-3-yl] 3-methylbutanoate
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(3s,2e)-2-(11-Dodecenylidene)-3-methoxy-4-methylenebutanolide
CID 129834178
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
Theissenolactone B
CID 11148495

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate?
The IUPAC name of [(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate (CID 118146615) is [(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate is CC(=O)OC/C=C/[C@H]1O[C@H]2C(=C[C@H]1OC(C)=O)C(=O)O[C@H]2C.
What is the InChIKey of [(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate?
The InChIKey is MLOFMOTVOMZMDL-ARELBIPDSA-N. The full InChI is InChI=1S/C15H18O7/c1-8-14-11(15(18)20-8)7-13(21-10(3)17)12(22-14)5-4-6-19-9(2)16/h4-5,7-8,12-14H,6H2,1-3H3/b5-4+/t8-,12+,13+,14+/m0/s1.
What are the key properties of [(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate?
[(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate has a molecular weight of 310.30 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate is sourced from PubChem (CID 118146615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).