[3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate

C31H33NO11 — CID 5467365

IUPAC[3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(N2C(=O)C(Oc3ccccc3)C2/C=C/c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C31H33NO11/c1-18(33)38-17-25-27(39-19(2)34)28(40-20(3)35)29(41-21(4)36)31(43-25)32-24(16-15-22-11-7-5-8-12-22)26(30(32)37)42-23-13-9-6-10-14-23/h5-16,24-29,31H,17H2,1-4H3/b16-15+
InChIKeyMZAVUYIKPOMIAJ-FOCLMDBBSA-N
MW595.60 g/mol
LogP2.44
Rot. Bonds10

About [3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate (PubChem CID 5467365) has the molecular formula C31H33NO11 and a molecular weight of 595.60 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate
PubChem CID5467365
Molecular FormulaC31H33NO11
Molecular Weight595.60 g/mol
Exact Mass595.21
IUPAC Name[3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(N2C(=O)C(Oc3ccccc3)C2/C=C/c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C31H33NO11/c1-18(33)38-17-25-27(39-19(2)34)28(40-20(3)35)29(41-21(4)36)31(43-25)32-24(16-15-22-11-7-5-8-12-22)26(30(32)37)42-23-13-9-6-10-14-23/h5-16,24-29,31H,17H2,1-4H3/b16-15+
InChIKeyMZAVUYIKPOMIAJ-FOCLMDBBSA-N
XLogP2.44
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.60
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate
CID 101378195
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 122219992
[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
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate
CID 11351041
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenoxyoxan-2-yl]methyl acetate
CID 67555011
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)oxan-2-yl]methyl acetate
CID 10973898
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-oxo-4-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 162409698
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(1,5-dioxo-2-benzazepin-2-yl)oxan-2-yl]methyl acetate
CID 25193345
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate
CID 139156671

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate (CID 5467365) is [3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(N2C(=O)C(Oc3ccccc3)C2/C=C/c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is MZAVUYIKPOMIAJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C31H33NO11/c1-18(33)38-17-25-27(39-19(2)34)28(40-20(3)35)29(41-21(4)36)31(43-25)32-24(16-15-22-11-7-5-8-12-22)26(30(32)37)42-23-13-9-6-10-14-23/h5-16,24-29,31H,17H2,1-4H3/b16-15+.
What are the key properties of [3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 595.60 g/mol, XLogP of 2.44, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 5467365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).