ethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate

C21H25O2P — CID 177489952

IUPACethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate
SMILESCCOC(=O)C12P3C4(C)C1(C)C(C)=C(C)C4(C)C32c1ccccc1
InChIInChI=1S/C21H25O2P/c1-7-23-16(22)21-18(5)14(3)13(2)17(4)19(18,6)24(21)20(17,21)15-11-9-8-10-12-15/h8-12H,7H2,1-6H3
InChIKeyOABRAFXRLGASPV-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.83
Rot. Bonds3

About ethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate

ethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate (PubChem CID 177489952) has the molecular formula C21H25O2P and a molecular weight of 340.40 g/mol. Its IUPAC name is ethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate
PubChem CID177489952
Molecular FormulaC21H25O2P
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Nameethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate
SMILESCCOC(=O)C12P3C4(C)C1(C)C(C)=C(C)C4(C)C32c1ccccc1
InChIInChI=1S/C21H25O2P/c1-7-23-16(22)21-18(5)14(3)13(2)17(4)19(18,6)24(21)20(17,21)15-11-9-8-10-12-15/h8-12H,7H2,1-6H3
InChIKeyOABRAFXRLGASPV-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate (CID 177489952) is ethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate is CCOC(=O)C12P3C4(C)C1(C)C(C)=C(C)C4(C)C32c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate?
The InChIKey is OABRAFXRLGASPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25O2P/c1-7-23-16(22)21-18(5)14(3)13(2)17(4)19(18,6)24(21)20(17,21)15-11-9-8-10-12-15/h8-12H,7H2,1-6H3.
What are the key properties of ethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate?
ethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-1,5,6,7,8-pentamethyl-3-phenyl-4-phosphatetracyclo[3.3.0.02,4.03,6]oct-7-ene-2-carboxylate is sourced from PubChem (CID 177489952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).