[(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate

C14H16O5 — CID 102412051

IUPAC[(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
SMILESC=C[C@H]1O[C@H]2C=C(C(=C)C)C(=O)O[C@H]2[C@H]1OC(C)=O
InChIInChI=1S/C14H16O5/c1-5-10-12(17-8(4)15)13-11(18-10)6-9(7(2)3)14(16)19-13/h5-6,10-13H,1-2H2,3-4H3/t10-,11+,12+,13-/m1/s1
InChIKeyYKGXKJXKMWFIJX-MROQNXINSA-N
MW264.28 g/mol
LogP1.30
Rot. Bonds3

About [(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate

[(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate (PubChem CID 102412051) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is [(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
PubChem CID102412051
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name[(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
SMILESC=C[C@H]1O[C@H]2C=C(C(=C)C)C(=O)O[C@H]2[C@H]1OC(C)=O
InChIInChI=1S/C14H16O5/c1-5-10-12(17-8(4)15)13-11(18-10)6-9(7(2)3)14(16)19-13/h5-6,10-13H,1-2H2,3-4H3/t10-,11+,12+,13-/m1/s1
InChIKeyYKGXKJXKMWFIJX-MROQNXINSA-N
XLogP1.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate with MolForge

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Related Compounds

3-N-Butyl-4,5-Dihydrophthalide
CID 173843
3-N-butyl-4,5-dihydrophthalide, (S)-
CID 3085257
:3n-Valeryl-4,5-dihydrophthalide
CID 91704075
Angeloylsenkyunolide F
CID 131752734
(R)-3-Butyl-4,5-dihydroisobenzofuran-1(3H)-one
CID 54753664
[(1Z,2R)-1-(3-oxo-6,7-dihydro-2-benzofuran-1-ylidene)butan-2-yl] (Z)-2-methylbut-2-enoate
CID 162959141
(E)-Methyl 3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)acrylate
CID 16100355
ethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44138400
11-angeloylsenkyunolide F
CID 11243195
[(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
CID 11651490
Methyl 2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-5-carboxylate
CID 14414084
methyl (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 101778683

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate?
The IUPAC name of [(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate (CID 102412051) is [(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate.
What is the SMILES notation for [(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate?
The canonical SMILES for [(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate is C=C[C@H]1O[C@H]2C=C(C(=C)C)C(=O)O[C@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate?
The InChIKey is YKGXKJXKMWFIJX-MROQNXINSA-N. The full InChI is InChI=1S/C14H16O5/c1-5-10-12(17-8(4)15)13-11(18-10)6-9(7(2)3)14(16)19-13/h5-6,10-13H,1-2H2,3-4H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of [(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate?
[(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate has a molecular weight of 264.28 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aR,7aS)-2-ethenyl-5-oxo-6-prop-1-en-2-yl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate is sourced from PubChem (CID 102412051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).