7,7-dimethyl-1-[3-(2-phosphorosophenoxy)propanoyl]bicyclo[2.2.1]heptane-2,3-dione

C18H19O5P — CID 68511111

IUPAC7,7-dimethyl-1-[3-(2-phosphorosophenoxy)propanoyl]bicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)C2CCC1(C(=O)CCOc1ccccc1P=O)C(=O)C2=O
InChIInChI=1S/C18H19O5P/c1-17(2)11-7-9-18(17,16(21)15(11)20)14(19)8-10-23-12-5-3-4-6-13(12)24-22/h3-6,11H,7-10H2,1-2H3
InChIKeyISUPRIZISDQEGU-UHFFFAOYSA-N
MW346.32 g/mol
LogP2.52
Rot. Bonds6

About 7,7-dimethyl-1-[3-(2-phosphorosophenoxy)propanoyl]bicyclo[2.2.1]heptane-2,3-dione

7,7-dimethyl-1-[3-(2-phosphorosophenoxy)propanoyl]bicyclo[2.2.1]heptane-2,3-dione (PubChem CID 68511111) has the molecular formula C18H19O5P and a molecular weight of 346.32 g/mol. Its IUPAC name is 7,7-dimethyl-1-[3-(2-phosphorosophenoxy)propanoyl]bicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name7,7-dimethyl-1-[3-(2-phosphorosophenoxy)propanoyl]bicyclo[2.2.1]heptane-2,3-dione
PubChem CID68511111
Molecular FormulaC18H19O5P
Molecular Weight346.32 g/mol
Exact Mass346.10
IUPAC Name7,7-dimethyl-1-[3-(2-phosphorosophenoxy)propanoyl]bicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)C2CCC1(C(=O)CCOc1ccccc1P=O)C(=O)C2=O
InChIInChI=1S/C18H19O5P/c1-17(2)11-7-9-18(17,16(21)15(11)20)14(19)8-10-23-12-5-3-4-6-13(12)24-22/h3-6,11H,7-10H2,1-2H3
InChIKeyISUPRIZISDQEGU-UHFFFAOYSA-N
XLogP2.52
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-[3-(2-phosphorosophenoxy)propanoyl]bicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of 7,7-dimethyl-1-[3-(2-phosphorosophenoxy)propanoyl]bicyclo[2.2.1]heptane-2,3-dione (CID 68511111) is 7,7-dimethyl-1-[3-(2-phosphorosophenoxy)propanoyl]bicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for 7,7-dimethyl-1-[3-(2-phosphorosophenoxy)propanoyl]bicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for 7,7-dimethyl-1-[3-(2-phosphorosophenoxy)propanoyl]bicyclo[2.2.1]heptane-2,3-dione is CC1(C)C2CCC1(C(=O)CCOc1ccccc1P=O)C(=O)C2=O.
What is the InChIKey of 7,7-dimethyl-1-[3-(2-phosphorosophenoxy)propanoyl]bicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is ISUPRIZISDQEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19O5P/c1-17(2)11-7-9-18(17,16(21)15(11)20)14(19)8-10-23-12-5-3-4-6-13(12)24-22/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-[3-(2-phosphorosophenoxy)propanoyl]bicyclo[2.2.1]heptane-2,3-dione?
7,7-dimethyl-1-[3-(2-phosphorosophenoxy)propanoyl]bicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 346.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-[3-(2-phosphorosophenoxy)propanoyl]bicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 68511111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).