4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid

C22H26O10 — CID 163044730

IUPAC4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(C=C(Cc1ccccc1)C(=O)O)OC(C)=O
InChIInChI=1S/C22H26O10/c1-13(23)29-12-20(31-15(3)25)21(32-16(4)26)19(30-14(2)24)11-18(22(27)28)10-17-8-6-5-7-9-17/h5-9,11,19-21H,10,12H2,1-4H3,(H,27,28)
InChIKeyOJVHYUXWYIZITR-UHFFFAOYSA-N
MW450.44 g/mol
LogP1.60
Rot. Bonds11

About 4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid

4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid (PubChem CID 163044730) has the molecular formula C22H26O10 and a molecular weight of 450.44 g/mol. Its IUPAC name is 4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid.

Molecular Properties

Compound Name4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
PubChem CID163044730
Molecular FormulaC22H26O10
Molecular Weight450.44 g/mol
Exact Mass450.15
IUPAC Name4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(C=C(Cc1ccccc1)C(=O)O)OC(C)=O
InChIInChI=1S/C22H26O10/c1-13(23)29-12-20(31-15(3)25)21(32-16(4)26)19(30-14(2)24)11-18(22(27)28)10-17-8-6-5-7-9-17/h5-9,11,19-21H,10,12H2,1-4H3,(H,27,28)
InChIKeyOJVHYUXWYIZITR-UHFFFAOYSA-N
XLogP1.60
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

(E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
CID 163044731
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
[(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate
CID 98575148
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
CID 175942758
CID 175942758
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate
CID 129257693
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate
CID 22295124
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-phenylocta-4,6-dienyl] acetate
CID 122399261

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid?
The IUPAC name of 4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid (CID 163044730) is 4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid.
What is the SMILES notation for 4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid?
The canonical SMILES for 4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(C=C(Cc1ccccc1)C(=O)O)OC(C)=O.
What is the InChIKey of 4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid?
The InChIKey is OJVHYUXWYIZITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O10/c1-13(23)29-12-20(31-15(3)25)21(32-16(4)26)19(30-14(2)24)11-18(22(27)28)10-17-8-6-5-7-9-17/h5-9,11,19-21H,10,12H2,1-4H3,(H,27,28).
What are the key properties of 4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid?
4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid has a molecular weight of 450.44 g/mol, XLogP of 1.60, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid is sourced from PubChem (CID 163044730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).