[(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate

C21H24O6 — CID 138967265

IUPAC[(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](C[C@H]2OC(=O)C=C[C@H]2O)O[C@H](/C=C/c2ccccc2)C1
InChIInChI=1S/C21H24O6/c1-14(22)25-17-11-16(8-7-15-5-3-2-4-6-15)26-18(12-17)13-20-19(23)9-10-21(24)27-20/h2-10,16-20,23H,11-13H2,1H3/b8-7+/t16-,17-,18-,19-,20-/m1/s1
InChIKeyBKHLZEMFIBYSEZ-NAKALZENSA-N
MW372.42 g/mol
LogP2.41
Rot. Bonds5

About [(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate

[(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate (PubChem CID 138967265) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate
PubChem CID138967265
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](C[C@H]2OC(=O)C=C[C@H]2O)O[C@H](/C=C/c2ccccc2)C1
InChIInChI=1S/C21H24O6/c1-14(22)25-17-11-16(8-7-15-5-3-2-4-6-15)26-18(12-17)13-20-19(23)9-10-21(24)27-20/h2-10,16-20,23H,11-13H2,1H3/b8-7+/t16-,17-,18-,19-,20-/m1/s1
InChIKeyBKHLZEMFIBYSEZ-NAKALZENSA-N
XLogP2.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[(4S)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-yl]methyl]-2,3-dihydropyran-6-one
CID 138968854
(4S,6R)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 10465961
[(2S,3S)-3-[[(2R,4S,6R)-2-(4-methoxyphenyl)-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]methyl]oxiran-2-yl]methanol
CID 101410968
(2R)-2-[[(2S,4R,5R,6R)-4,5-dihydroxy-6-[(E)-2-phenylethenyl]oxan-2-yl]methyl]-2,3-dihydropyran-6-one
CID 101052051
(2S,3S)-3-hydroxy-2-[(E,2R,4R,6S)-2,4,6-trihydroxy-8-phenyloct-7-enyl]-2,3-dihydropyran-6-one
CID 127030351
[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate
CID 101378195
(2R)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 6440856
(2S)-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 11229405
2-hydroxy-2H-furan-5-one;[(2R)-5-oxo-2H-furan-2-yl] acetate
CID 157160193
[(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate
CID 11808267
[(3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] (E)-3-phenylprop-2-enoate
CID 5318092
(1R,5R,7R)-7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 146001300

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate?
The IUPAC name of [(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate (CID 138967265) is [(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate?
The canonical SMILES for [(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate is CC(=O)O[C@H]1C[C@H](C[C@H]2OC(=O)C=C[C@H]2O)O[C@H](/C=C/c2ccccc2)C1.
What is the InChIKey of [(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate?
The InChIKey is BKHLZEMFIBYSEZ-NAKALZENSA-N. The full InChI is InChI=1S/C21H24O6/c1-14(22)25-17-11-16(8-7-15-5-3-2-4-6-15)26-18(12-17)13-20-19(23)9-10-21(24)27-20/h2-10,16-20,23H,11-13H2,1H3/b8-7+/t16-,17-,18-,19-,20-/m1/s1.
What are the key properties of [(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate?
[(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate has a molecular weight of 372.42 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6S)-2-[[(2R,3R)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]oxan-4-yl] acetate is sourced from PubChem (CID 138967265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).