(5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one

C15H20O5 — CID 101395665

IUPAC(5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one
SMILESCC1=C/C(=C\[C@@]2(C)CC[C@@H](/C(C)=C/CO)OO2)OC1=O
InChIInChI=1S/C15H20O5/c1-10(5-7-16)13-4-6-15(3,20-19-13)9-12-8-11(2)14(17)18-12/h5,8-9,13,16H,4,6-7H2,1-3H3/b10-5+,12-9+/t13-,15+/m0/s1
InChIKeyYGYHRCDXYXLQEH-WACHIWKVSA-N
MW280.32 g/mol
LogP2.18
Rot. Bonds3

About (5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one

(5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one (PubChem CID 101395665) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one.

Molecular Properties

Compound Name(5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one
PubChem CID101395665
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one
SMILESCC1=C/C(=C\[C@@]2(C)CC[C@@H](/C(C)=C/CO)OO2)OC1=O
InChIInChI=1S/C15H20O5/c1-10(5-7-16)13-4-6-15(3,20-19-13)9-12-8-11(2)14(17)18-12/h5,8-9,13,16H,4,6-7H2,1-3H3/b10-5+,12-9+/t13-,15+/m0/s1
InChIKeyYGYHRCDXYXLQEH-WACHIWKVSA-N
XLogP2.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one
CID 162850231
(5R)-5-[(E)-4-hydroxybut-2-en-2-yl]-2,2-dimethyloxolan-3-ol
CID 135037007
(1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione
CID 102347229
(1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione
CID 71469641
(1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione
CID 71469642
acetic acid;3-(5,5-dimethyl-1,3-dioxan-2-yl)but-2-en-1-ol
CID 71387916
methyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate
CID 85276952
(1S,3R,7R,9R,10S,15R,17S)-15-hydroxy-9-(hydroxymethyl)-14-methoxy-9,17-dimethyl-17-[(2R)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icos-13-en-5-one
CID 163082664
3-methylfuran-2,5-dione;propane
CID 175032922
[(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate
CID 6429052
(1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione
CID 46188198
(1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one
CID 122397886

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one?
The IUPAC name of (5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one (CID 101395665) is (5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one.
What is the SMILES notation for (5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one?
The canonical SMILES for (5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one is CC1=C/C(=C\[C@@]2(C)CC[C@@H](/C(C)=C/CO)OO2)OC1=O.
What is the InChIKey of (5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one?
The InChIKey is YGYHRCDXYXLQEH-WACHIWKVSA-N. The full InChI is InChI=1S/C15H20O5/c1-10(5-7-16)13-4-6-15(3,20-19-13)9-12-8-11(2)14(17)18-12/h5,8-9,13,16H,4,6-7H2,1-3H3/b10-5+,12-9+/t13-,15+/m0/s1.
What are the key properties of (5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one?
(5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one has a molecular weight of 280.32 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one is sourced from PubChem (CID 101395665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).