[(2R)-3-[(2S,6S)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate

C12H14O6 — CID 10800914

IUPAC[(2R)-3-[(2S,6S)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)C=C1[C@@H]1CC=C(C)[C@@H](O)O1
InChIInChI=1S/C12H14O6/c1-6-3-4-9(17-11(6)15)8-5-10(14)18-12(8)16-7(2)13/h3,5,9,11-12,15H,4H2,1-2H3/t9-,11-,12+/m0/s1
InChIKeyYMKVJABMJUVUAQ-ZMLRMANQSA-N
MW254.24 g/mol
LogP0.41
Rot. Bonds2

About [(2R)-3-[(2S,6S)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate

[(2R)-3-[(2S,6S)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate (PubChem CID 10800914) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is [(2R)-3-[(2S,6S)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-3-[(2S,6S)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate
PubChem CID10800914
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name[(2R)-3-[(2S,6S)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)C=C1[C@@H]1CC=C(C)[C@@H](O)O1
InChIInChI=1S/C12H14O6/c1-6-3-4-9(17-11(6)15)8-5-10(14)18-12(8)16-7(2)13/h3,5,9,11-12,15H,4H2,1-2H3/t9-,11-,12+/m0/s1
InChIKeyYMKVJABMJUVUAQ-ZMLRMANQSA-N
XLogP0.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-propyl-2H-furan-5-one
CID 12864800
5-Hydroxy-4-[6-hydroxy-5-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienyl)-3,6-dihydro-2H-pyran-2-yl]-5H-furan-2-one
CID 10024065
Hippolide E
CID 53355992
Aruncin A
CID 54586593
5-Hydroxy-4-[5-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienyl)-3,6-dihydro-2H-pyran-2-yl]-5H-furan-2-one
CID 10548221
(2R)-3-[(2R,6R)-6-hydroxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2-methoxy-2H-furan-5-one
CID 164610755
(2R)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 164611225
(2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 164611940
(2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
CID 164625494
(2S)-3-[(2R,6R)-6-hydroxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2-methoxy-2H-furan-5-one
CID 164626182
(2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
CID 164627489
Cikruxxvsdqfhd-uhfffaoysa-
CID 10631260

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2S,6S)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate?
The IUPAC name of [(2R)-3-[(2S,6S)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate (CID 10800914) is [(2R)-3-[(2S,6S)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate.
What is the SMILES notation for [(2R)-3-[(2S,6S)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate?
The canonical SMILES for [(2R)-3-[(2S,6S)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate is CC(=O)O[C@@H]1OC(=O)C=C1[C@@H]1CC=C(C)[C@@H](O)O1.
What is the InChIKey of [(2R)-3-[(2S,6S)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate?
The InChIKey is YMKVJABMJUVUAQ-ZMLRMANQSA-N. The full InChI is InChI=1S/C12H14O6/c1-6-3-4-9(17-11(6)15)8-5-10(14)18-12(8)16-7(2)13/h3,5,9,11-12,15H,4H2,1-2H3/t9-,11-,12+/m0/s1.
What are the key properties of [(2R)-3-[(2S,6S)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate?
[(2R)-3-[(2S,6S)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate has a molecular weight of 254.24 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2S,6S)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate is sourced from PubChem (CID 10800914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).