5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid

C26H24O8 — CID 23026466

IUPAC5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid
SMILESO=C(O)C12CC3(C(=O)O)CC(C(=O)Oc4ccccc4)(C1)CC(C(=O)Oc1ccccc1)(C2)C3
InChIInChI=1S/C26H24O8/c27-19(28)23-11-24(20(29)30)13-25(12-23,21(31)33-17-7-3-1-4-8-17)16-26(14-23,15-24)22(32)34-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,27,28)(H,29,30)
InChIKeyTXGZOEIBAZCUSJ-UHFFFAOYSA-N
MW464.47 g/mol
LogP3.69
Rot. Bonds6

About 5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid

5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid (PubChem CID 23026466) has the molecular formula C26H24O8 and a molecular weight of 464.47 g/mol. Its IUPAC name is 5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid
PubChem CID23026466
Molecular FormulaC26H24O8
Molecular Weight464.47 g/mol
Exact Mass464.15
IUPAC Name5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid
SMILESO=C(O)C12CC3(C(=O)O)CC(C(=O)Oc4ccccc4)(C1)CC(C(=O)Oc1ccccc1)(C2)C3
InChIInChI=1S/C26H24O8/c27-19(28)23-11-24(20(29)30)13-25(12-23,21(31)33-17-7-3-1-4-8-17)16-26(14-23,15-24)22(32)34-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,27,28)(H,29,30)
InChIKeyTXGZOEIBAZCUSJ-UHFFFAOYSA-N
XLogP3.69
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid?
The IUPAC name of 5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid (CID 23026466) is 5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid.
What is the SMILES notation for 5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid?
The canonical SMILES for 5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid is O=C(O)C12CC3(C(=O)O)CC(C(=O)Oc4ccccc4)(C1)CC(C(=O)Oc1ccccc1)(C2)C3.
What is the InChIKey of 5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid?
The InChIKey is TXGZOEIBAZCUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O8/c27-19(28)23-11-24(20(29)30)13-25(12-23,21(31)33-17-7-3-1-4-8-17)16-26(14-23,15-24)22(32)34-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,27,28)(H,29,30).
What are the key properties of 5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid?
5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid has a molecular weight of 464.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid is sourced from PubChem (CID 23026466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).