[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate

C23H26O11 — CID 122219992

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H26O11/c1-13(24)29-12-18-20(30-14(2)25)21(31-15(3)26)22(32-16(4)27)23(33-18)34-19(28)11-10-17-8-6-5-7-9-17/h5-11,18,20-23H,12H2,1-4H3/b11-10+/t18-,20+,21+,22-,23+/m1/s1
InChIKeyPOXPNAOGHDSGHL-UKJPNLKPSA-N
MW478.45 g/mol
LogP1.33
Rot. Bonds8

About [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 122219992) has the molecular formula C23H26O11 and a molecular weight of 478.45 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID122219992
Molecular FormulaC23H26O11
Molecular Weight478.45 g/mol
Exact Mass478.15
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H26O11/c1-13(24)29-12-18-20(30-14(2)25)21(31-15(3)26)22(32-16(4)27)23(33-18)34-19(28)11-10-17-8-6-5-7-9-17/h5-11,18,20-23H,12H2,1-4H3/b11-10+/t18-,20+,21+,22-,23+/m1/s1
InChIKeyPOXPNAOGHDSGHL-UKJPNLKPSA-N
XLogP1.33
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 124762797
[3,4,5-triacetyloxy-6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]oxan-2-yl]methyl acetate
CID 3787728
(E)-3-[4-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028304
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate
CID 101378195
ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
CID 137395312
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate (CID 122219992) is [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate is CC(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is POXPNAOGHDSGHL-UKJPNLKPSA-N. The full InChI is InChI=1S/C23H26O11/c1-13(24)29-12-18-20(30-14(2)25)21(31-15(3)26)22(32-16(4)27)23(33-18)34-19(28)11-10-17-8-6-5-7-9-17/h5-11,18,20-23H,12H2,1-4H3/b11-10+/t18-,20+,21+,22-,23+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate?
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 478.45 g/mol, XLogP of 1.33, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 122219992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).