CID 59810078

C25H32F2O7 — CID 59810078

IUPAC—
SMILESC[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(C=O)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
InChIInChI=1S/C25H32F2O7/c1-13-4-15-16-5-18(26)17-6-19(29)14(9-28)7-21(17,2)24(16,27)20(30)8-22(15,3)25(13)23(33-12-34-25)10-31-11-32-23/h6,9,13-16,18,20,30H,4-5,7-8,10-12H2,1-3H3/t13-,14?,15-,16-,18-,20-,21-,22-,23?,24-,25+/m0/s1
InChIKeyGZHCNTZHQFNEET-DWDNFXBHSA-N
MW482.52 g/mol
LogP2.64
Rot. Bonds1

About CID 59810078

CID 59810078 (PubChem CID 59810078) has the molecular formula C25H32F2O7 and a molecular weight of 482.52 g/mol.

Molecular Properties

Compound NameCID 59810078
PubChem CID59810078
Molecular FormulaC25H32F2O7
Molecular Weight482.52 g/mol
Exact Mass482.21
IUPAC Name—
SMILESC[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(C=O)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
InChIInChI=1S/C25H32F2O7/c1-13-4-15-16-5-18(26)17-6-19(29)14(9-28)7-21(17,2)24(16,27)20(30)8-22(15,3)25(13)23(33-12-34-25)10-31-11-32-23/h6,9,13-16,18,20,30H,4-5,7-8,10-12H2,1-3H3/t13-,14?,15-,16-,18-,20-,21-,22-,23?,24-,25+/m0/s1
InChIKeyGZHCNTZHQFNEET-DWDNFXBHSA-N
XLogP2.64
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59810078?
The IUPAC name of CID 59810078 (CID 59810078) is not available.
What is the SMILES notation for CID 59810078?
The canonical SMILES for CID 59810078 is C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(C=O)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1.
What is the InChIKey of CID 59810078?
The InChIKey is GZHCNTZHQFNEET-DWDNFXBHSA-N. The full InChI is InChI=1S/C25H32F2O7/c1-13-4-15-16-5-18(26)17-6-19(29)14(9-28)7-21(17,2)24(16,27)20(30)8-22(15,3)25(13)23(33-12-34-25)10-31-11-32-23/h6,9,13-16,18,20,30H,4-5,7-8,10-12H2,1-3H3/t13-,14?,15-,16-,18-,20-,21-,22-,23?,24-,25+/m0/s1.
What are the key properties of CID 59810078?
CID 59810078 has a molecular weight of 482.52 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59810078 is sourced from PubChem (CID 59810078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).