3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol

C23H41N2O4PS — CID 166686343

IUPAC3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol
SMILESCCOP(=O)(OCC)C1CCCCC2(C)CCC(c3cc(SC)n(C)n3)C(C)(C1)C2O
InChIInChI=1S/C23H41N2O4PS/c1-7-28-30(27,29-8-2)17-11-9-10-13-22(3)14-12-18(23(4,16-17)21(22)26)19-15-20(31-6)25(5)24-19/h15,17-18,21,26H,7-14,16H2,1-6H3
InChIKeyURMWGZULMFOHLJ-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.99
Rot. Bonds7

About 3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol

3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol (PubChem CID 166686343) has the molecular formula C23H41N2O4PS and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol.

Molecular Properties

Compound Name3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol
PubChem CID166686343
Molecular FormulaC23H41N2O4PS
Molecular Weight472.63 g/mol
Exact Mass472.25
IUPAC Name3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol
SMILESCCOP(=O)(OCC)C1CCCCC2(C)CCC(c3cc(SC)n(C)n3)C(C)(C1)C2O
InChIInChI=1S/C23H41N2O4PS/c1-7-28-30(27,29-8-2)17-11-9-10-13-22(3)14-12-18(23(4,16-17)21(22)26)19-15-20(31-6)25(5)24-19/h15,17-18,21,26H,7-14,16H2,1-6H3
InChIKeyURMWGZULMFOHLJ-UHFFFAOYSA-N
XLogP5.99
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol?
The IUPAC name of 3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol (CID 166686343) is 3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol.
What is the SMILES notation for 3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol?
The canonical SMILES for 3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol is CCOP(=O)(OCC)C1CCCCC2(C)CCC(c3cc(SC)n(C)n3)C(C)(C1)C2O.
What is the InChIKey of 3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol?
The InChIKey is URMWGZULMFOHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N2O4PS/c1-7-28-30(27,29-8-2)17-11-9-10-13-22(3)14-12-18(23(4,16-17)21(22)26)19-15-20(31-6)25(5)24-19/h15,17-18,21,26H,7-14,16H2,1-6H3.
What are the key properties of 3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol?
3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol has a molecular weight of 472.63 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-1,8-dimethyl-11-(1-methyl-5-methylsulfanylpyrazol-3-yl)bicyclo[6.3.1]dodecan-12-ol is sourced from PubChem (CID 166686343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).