(E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid

C22H26O10 — CID 163044731

IUPAC(E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/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)/b18-11+/t19-,20+,21+/m1/s1
InChIKeyOJVHYUXWYIZITR-GOOLVFAVSA-N
MW450.44 g/mol
LogP1.60
Rot. Bonds11

About (E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid

(E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid (PubChem CID 163044731) has the molecular formula C22H26O10 and a molecular weight of 450.44 g/mol. Its IUPAC name is (E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
PubChem CID163044731
Molecular FormulaC22H26O10
Molecular Weight450.44 g/mol
Exact Mass450.15
IUPAC Name(E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/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)/b18-11+/t19-,20+,21+/m1/s1
InChIKeyOJVHYUXWYIZITR-GOOLVFAVSA-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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Frequently Asked Questions

What is the IUPAC name of (E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid?
The IUPAC name of (E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid (CID 163044731) is (E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid.
What is the SMILES notation for (E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid?
The canonical SMILES for (E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid is CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](/C=C(\Cc1ccccc1)C(=O)O)OC(C)=O.
What is the InChIKey of (E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid?
The InChIKey is OJVHYUXWYIZITR-GOOLVFAVSA-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)/b18-11+/t19-,20+,21+/m1/s1.
What are the key properties of (E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid?
(E,4R,5S,6S)-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 (E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid is sourced from PubChem (CID 163044731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).