diphenyl 5,7-dimethyladamantane-1,3-dicarboxylate

C26H28O4 — CID 10046819

IUPACdiphenyl 5,7-dimethyladamantane-1,3-dicarboxylate
SMILESCC12CC3(C)CC(C(=O)Oc4ccccc4)(C1)CC(C(=O)Oc1ccccc1)(C2)C3
InChIInChI=1S/C26H28O4/c1-23-13-24(2)16-25(14-23,21(27)29-19-9-5-3-6-10-19)18-26(15-23,17-24)22(28)30-20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3
InChIKeyFMJSMWXCIWXBQU-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.56
Rot. Bonds4

About diphenyl 5,7-dimethyladamantane-1,3-dicarboxylate

diphenyl 5,7-dimethyladamantane-1,3-dicarboxylate (PubChem CID 10046819) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is diphenyl 5,7-dimethyladamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namediphenyl 5,7-dimethyladamantane-1,3-dicarboxylate
PubChem CID10046819
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Namediphenyl 5,7-dimethyladamantane-1,3-dicarboxylate
SMILESCC12CC3(C)CC(C(=O)Oc4ccccc4)(C1)CC(C(=O)Oc1ccccc1)(C2)C3
InChIInChI=1S/C26H28O4/c1-23-13-24(2)16-25(14-23,21(27)29-19-9-5-3-6-10-19)18-26(15-23,17-24)22(28)30-20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3
InChIKeyFMJSMWXCIWXBQU-UHFFFAOYSA-N
XLogP5.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 2945940
CID 2945940
CID 130428268
CID 130428268
CID 51830
CID 51830
CID 37281
CID 37281
CID 2892375
CID 2892375
CID 42628268
CID 42628268
CID 269932
CID 269932
CID 44152336
CID 44152336
CID 3114057
CID 3114057
CID 145988530
CID 145988530
CID 110266
CID 110266
CID 64606
CID 64606

Frequently Asked Questions

What is the IUPAC name of diphenyl 5,7-dimethyladamantane-1,3-dicarboxylate?
The IUPAC name of diphenyl 5,7-dimethyladamantane-1,3-dicarboxylate (CID 10046819) is diphenyl 5,7-dimethyladamantane-1,3-dicarboxylate.
What is the SMILES notation for diphenyl 5,7-dimethyladamantane-1,3-dicarboxylate?
The canonical SMILES for diphenyl 5,7-dimethyladamantane-1,3-dicarboxylate is CC12CC3(C)CC(C(=O)Oc4ccccc4)(C1)CC(C(=O)Oc1ccccc1)(C2)C3.
What is the InChIKey of diphenyl 5,7-dimethyladamantane-1,3-dicarboxylate?
The InChIKey is FMJSMWXCIWXBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-23-13-24(2)16-25(14-23,21(27)29-19-9-5-3-6-10-19)18-26(15-23,17-24)22(28)30-20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3.
What are the key properties of diphenyl 5,7-dimethyladamantane-1,3-dicarboxylate?
diphenyl 5,7-dimethyladamantane-1,3-dicarboxylate has a molecular weight of 404.51 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 5,7-dimethyladamantane-1,3-dicarboxylate is sourced from PubChem (CID 10046819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).