3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid

C32H28O8 — CID 23026439

IUPAC3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3(C(=O)Oc4ccccc4)CC(C(=O)Oc4ccccc4)(C1)CC(C(=O)Oc1ccccc1)(C2)C3
InChIInChI=1S/C32H28O8/c33-25(34)29-16-30(26(35)38-22-10-4-1-5-11-22)19-31(17-29,27(36)39-23-12-6-2-7-13-23)21-32(18-29,20-30)28(37)40-24-14-8-3-9-15-24/h1-15H,16-21H2,(H,33,34)
InChIKeyAHVBDCQNYXWGQQ-UHFFFAOYSA-N
MW540.57 g/mol
LogP5.21
Rot. Bonds7

About 3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid

3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid (PubChem CID 23026439) has the molecular formula C32H28O8 and a molecular weight of 540.57 g/mol. Its IUPAC name is 3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid
PubChem CID23026439
Molecular FormulaC32H28O8
Molecular Weight540.57 g/mol
Exact Mass540.18
IUPAC Name3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3(C(=O)Oc4ccccc4)CC(C(=O)Oc4ccccc4)(C1)CC(C(=O)Oc1ccccc1)(C2)C3
InChIInChI=1S/C32H28O8/c33-25(34)29-16-30(26(35)38-22-10-4-1-5-11-22)19-31(17-29,27(36)39-23-12-6-2-7-13-23)21-32(18-29,20-30)28(37)40-24-14-8-3-9-15-24/h1-15H,16-21H2,(H,33,34)
InChIKeyAHVBDCQNYXWGQQ-UHFFFAOYSA-N
XLogP5.21
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid
CID 23026466
[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium
CID 164747400
methyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate
CID 170171178
phenyl 1-aminocyclopentane-1-carboxylate
CID 45089706
diphenyl oxalate;ethane
CID 162013592
(4-fluorophenyl) 1-fluorocyclopropane-1-carboxylate
CID 70650926
phenyl hydrogen carbonate;sulfur dioxide
CID 67864453
phenyl N-(phenoxycarbonylamino)carbamate
CID 14365715
disodium phenyl carbonate
CID 175143803
iron;phenyl carbonochloridate
CID 159914445
azanium phenyl carbonate
CID 21418846
phenyl acetate;hydroiodide
CID 172788123

Frequently Asked Questions

What is the IUPAC name of 3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid?
The IUPAC name of 3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid (CID 23026439) is 3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid?
The canonical SMILES for 3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid is O=C(O)C12CC3(C(=O)Oc4ccccc4)CC(C(=O)Oc4ccccc4)(C1)CC(C(=O)Oc1ccccc1)(C2)C3.
What is the InChIKey of 3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid?
The InChIKey is AHVBDCQNYXWGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O8/c33-25(34)29-16-30(26(35)38-22-10-4-1-5-11-22)19-31(17-29,27(36)39-23-12-6-2-7-13-23)21-32(18-29,20-30)28(37)40-24-14-8-3-9-15-24/h1-15H,16-21H2,(H,33,34).
What are the key properties of 3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid?
3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid has a molecular weight of 540.57 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 23026439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).