3,4,5-trihydroxy-6-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxyoxane-2-carboxylic acid

C25H28O8 — CID 131837735

IUPAC3,4,5-trihydroxy-6-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxyoxane-2-carboxylic acid
SMILESO=C(CCc1ccccc1)CC(/C=C/c1ccccc1)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C25H28O8/c26-18(13-11-16-7-3-1-4-8-16)15-19(14-12-17-9-5-2-6-10-17)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h1-10,12,14,19-23,25,27-29H,11,13,15H2,(H,30,31)/b14-12+
InChIKeyPEYXJMQMKHYQIR-WYMLVPIESA-N
MW456.49 g/mol
LogP1.57
Rot. Bonds10

About 3,4,5-trihydroxy-6-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxyoxane-2-carboxylic acid

3,4,5-trihydroxy-6-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxyoxane-2-carboxylic acid (PubChem CID 131837735) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxyoxane-2-carboxylic acid
PubChem CID131837735
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name3,4,5-trihydroxy-6-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxyoxane-2-carboxylic acid
SMILESO=C(CCc1ccccc1)CC(/C=C/c1ccccc1)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C25H28O8/c26-18(13-11-16-7-3-1-4-8-16)15-19(14-12-17-9-5-2-6-10-17)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h1-10,12,14,19-23,25,27-29H,11,13,15H2,(H,30,31)/b14-12+
InChIKeyPEYXJMQMKHYQIR-WYMLVPIESA-N
XLogP1.57
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxyoxane-2-carboxylic acid (CID 131837735) is 3,4,5-trihydroxy-6-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxyoxane-2-carboxylic acid is O=C(CCc1ccccc1)CC(/C=C/c1ccccc1)OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxyoxane-2-carboxylic acid?
The InChIKey is PEYXJMQMKHYQIR-WYMLVPIESA-N. The full InChI is InChI=1S/C25H28O8/c26-18(13-11-16-7-3-1-4-8-16)15-19(14-12-17-9-5-2-6-10-17)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h1-10,12,14,19-23,25,27-29H,11,13,15H2,(H,30,31)/b14-12+.
What are the key properties of 3,4,5-trihydroxy-6-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxyoxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxyoxane-2-carboxylic acid has a molecular weight of 456.49 g/mol, XLogP of 1.57, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[(E)-5-oxo-1,7-diphenylhept-1-en-3-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 131837735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).