[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate

C19H22O7 — CID 101378195

IUPAC[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](/C=C/c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H22O7/c1-12(20)23-11-17-19(25-14(3)22)18(24-13(2)21)16(26-17)10-9-15-7-5-4-6-8-15/h4-10,16-19H,11H2,1-3H3/b10-9+/t16-,17+,18+,19-/m0/s1
InChIKeySXFHMPHIJBUQGK-APOUZTMKSA-N
MW362.38 g/mol
LogP1.89
Rot. Bonds6

About [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate

[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate (PubChem CID 101378195) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate
PubChem CID101378195
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](/C=C/c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H22O7/c1-12(20)23-11-17-19(25-14(3)22)18(24-13(2)21)16(26-17)10-9-15-7-5-4-6-8-15/h4-10,16-19H,11H2,1-3H3/b10-9+/t16-,17+,18+,19-/m0/s1
InChIKeySXFHMPHIJBUQGK-APOUZTMKSA-N
XLogP1.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 122219992
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate
CID 11351041
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate
CID 5467365
[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 124762797
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate
CID 3787728
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate (CID 101378195) is [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](/C=C/c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate?
The InChIKey is SXFHMPHIJBUQGK-APOUZTMKSA-N. The full InChI is InChI=1S/C19H22O7/c1-12(20)23-11-17-19(25-14(3)22)18(24-13(2)21)16(26-17)10-9-15-7-5-4-6-8-15/h4-10,16-19H,11H2,1-3H3/b10-9+/t16-,17+,18+,19-/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate?
[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate has a molecular weight of 362.38 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 101378195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).