Diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
C36H51O6P — CID 145435960
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACdiethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCCOP(=O)(OCC)OC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=c5c(cc(=C6CC6)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C36H51O6P/c1-9-40-43(39,41-10-2)42-31(38)33(5)16-15-32(4)17-19-35(7)28-14-13-25-23(3)30(37)26(24-11-12-24)21-27(25)34(28,6)18-20-36(35,8)29(32)22-33/h13-14,21,29,37H,9-12,15-20,22H2,1-8H3/t29-,32-,33-,34+,35-,36+/m1/s1
InChIKeyPTHOVHDRWGPMOF-WFVGHVPHSA-N
MW610.77 g/mol
LogP7.76
Rot. Bonds6
About Diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
Diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (PubChem CID 145435960) has the molecular formula C36H51O6P and a molecular weight of 610.77 g/mol. Its IUPAC name is diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.
Molecular Properties
| Compound Name | Diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate |
|---|---|
| PubChem CID | 145435960 |
| Molecular Formula | C36H51O6P |
| Molecular Weight | 610.77 g/mol |
| Exact Mass | 610.34 |
| IUPAC Name | diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate |
| SMILES | CCOP(=O)(OCC)OC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=c5c(cc(=C6CC6)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 |
| InChI | InChI=1S/C36H51O6P/c1-9-40-43(39,41-10-2)42-31(38)33(5)16-15-32(4)17-19-35(7)28-14-13-25-23(3)30(37)26(24-11-12-24)21-27(25)34(28,6)18-20-36(35,8)29(32)22-33/h13-14,21,29,37H,9-12,15-20,22H2,1-8H3/t29-,32-,33-,34+,35-,36+/m1/s1 |
| InChIKey | PTHOVHDRWGPMOF-WFVGHVPHSA-N |
| XLogP | 7.76 |
| TPSA | 82.06 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 43 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 610.77 |
| LogP ≤ 5 | 7.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The IUPAC name of Diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (CID 145435960) is diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.
What is the SMILES notation for Diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The canonical SMILES for Diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is CCOP(=O)(OCC)OC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=c5c(cc(=C6CC6)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of Diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The InChIKey is PTHOVHDRWGPMOF-WFVGHVPHSA-N. The full InChI is InChI=1S/C36H51O6P/c1-9-40-43(39,41-10-2)42-31(38)33(5)16-15-32(4)17-19-35(7)28-14-13-25-23(3)30(37)26(24-11-12-24)21-27(25)34(28,6)18-20-36(35,8)29(32)22-33/h13-14,21,29,37H,9-12,15-20,22H2,1-8H3/t29-,32-,33-,34+,35-,36+/m1/s1.
What are the key properties of Diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
Diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate has a molecular weight of 610.77 g/mol, XLogP of 7.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is sourced from PubChem (CID 145435960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 145435960 — identifiers, structure, computed properties (public domain)
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