(5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid

C22H30ClO5P — CID 98392358

IUPAC(5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@H](C1)CC(P(=O)(Cl)C14C[C@@H]5C[C@H](CC(C(=O)O)(C5)C1)C4)(C3)C2
InChIInChI=1S/C22H30ClO5P/c23-29(28,21-7-13-1-14(8-21)4-19(3-13,11-21)17(24)25)22-9-15-2-16(10-22)6-20(5-15,12-22)18(26)27/h13-16H,1-12H2,(H,24,25)(H,26,27)/t13-,14-,15-,16-,19?,20?,21?,22?,29?/m1/s1
InChIKeyLPFOQEZPYZNVNW-LDCATFFASA-N
MW440.90 g/mol
LogP5.35
Rot. Bonds4

About (5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid

(5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid (PubChem CID 98392358) has the molecular formula C22H30ClO5P and a molecular weight of 440.90 g/mol. Its IUPAC name is (5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid
PubChem CID98392358
Molecular FormulaC22H30ClO5P
Molecular Weight440.90 g/mol
Exact Mass440.15
IUPAC Name(5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@H](C1)CC(P(=O)(Cl)C14C[C@@H]5C[C@H](CC(C(=O)O)(C5)C1)C4)(C3)C2
InChIInChI=1S/C22H30ClO5P/c23-29(28,21-7-13-1-14(8-21)4-19(3-13,11-21)17(24)25)22-9-15-2-16(10-22)6-20(5-15,12-22)18(26)27/h13-16H,1-12H2,(H,24,25)(H,26,27)/t13-,14-,15-,16-,19?,20?,21?,22?,29?/m1/s1
InChIKeyLPFOQEZPYZNVNW-LDCATFFASA-N
XLogP5.35
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.90
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-3-chloroadamantane-1-carboxylic acid
CID 6361268
(5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane
CID 129430715
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
(5S,7R)-3-methoxyadamantane-1-carboxylic acid
CID 94844048
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
(5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid
CID 6927330
acetic acid;adamantane-1-carboxylic acid
CID 67530595
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid
CID 14511576
3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid
CID 58363830
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid?
The IUPAC name of (5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid (CID 98392358) is (5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid.
What is the SMILES notation for (5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid?
The canonical SMILES for (5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid is O=C(O)C12C[C@H]3C[C@H](C1)CC(P(=O)(Cl)C14C[C@@H]5C[C@H](CC(C(=O)O)(C5)C1)C4)(C3)C2.
What is the InChIKey of (5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid?
The InChIKey is LPFOQEZPYZNVNW-LDCATFFASA-N. The full InChI is InChI=1S/C22H30ClO5P/c23-29(28,21-7-13-1-14(8-21)4-19(3-13,11-21)17(24)25)22-9-15-2-16(10-22)6-20(5-15,12-22)18(26)27/h13-16H,1-12H2,(H,24,25)(H,26,27)/t13-,14-,15-,16-,19?,20?,21?,22?,29?/m1/s1.
What are the key properties of (5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid?
(5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid has a molecular weight of 440.90 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid is sourced from PubChem (CID 98392358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).