[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate

C22H28O9 — CID 102575125

IUPAC[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](COC/C=C/c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H28O9/c1-14(23)28-19-18(13-27-12-8-11-17-9-6-5-7-10-17)31-22(26-4)21(30-16(3)25)20(19)29-15(2)24/h5-11,18-22H,12-13H2,1-4H3/b11-8+/t18-,19-,20+,21-,22+/m1/s1
InChIKeyGRYLTGSROJHMRR-HJVWORQUSA-N
MW436.46 g/mol
LogP1.88
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate (PubChem CID 102575125) has the molecular formula C22H28O9 and a molecular weight of 436.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate
PubChem CID102575125
Molecular FormulaC22H28O9
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](COC/C=C/c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H28O9/c1-14(23)28-19-18(13-27-12-8-11-17-9-6-5-7-10-17)31-22(26-4)21(30-16(3)25)20(19)29-15(2)24/h5-11,18-22H,12-13H2,1-4H3/b11-8+/t18-,19-,20+,21-,22+/m1/s1
InChIKeyGRYLTGSROJHMRR-HJVWORQUSA-N
XLogP1.88
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 92853375
[(2R,3S,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171395870
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 122219992
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-methoxy-5-phenylmethoxycarbonyloxy-6-(phenylmethoxycarbonyloxymethyl)oxan-4-yl] acetate
CID 102239275
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 25193340
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate (CID 102575125) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate is CO[C@H]1O[C@H](COC/C=C/c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate?
The InChIKey is GRYLTGSROJHMRR-HJVWORQUSA-N. The full InChI is InChI=1S/C22H28O9/c1-14(23)28-19-18(13-27-12-8-11-17-9-6-5-7-10-17)31-22(26-4)21(30-16(3)25)20(19)29-15(2)24/h5-11,18-22H,12-13H2,1-4H3/b11-8+/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate has a molecular weight of 436.46 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(E)-3-phenylprop-2-enoxy]methyl]oxan-3-yl] acetate is sourced from PubChem (CID 102575125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).