ethyl 6-methyl-4,4,5-triphenyl-1-phosphabicyclo[3.1.0]hexane-6-carboxylate

C27H27O2P — CID 70562705

IUPACethyl 6-methyl-4,4,5-triphenyl-1-phosphabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1(C)P2CCC(c3ccccc3)(c3ccccc3)C21c1ccccc1
InChIInChI=1S/C27H27O2P/c1-3-29-24(28)25(2)27(23-17-11-6-12-18-23)26(19-20-30(25)27,21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-18H,3,19-20H2,1-2H3
InChIKeyBRGLYBAICJXGNO-UHFFFAOYSA-N
MW414.49 g/mol
LogP6.09
Rot. Bonds5

About ethyl 6-methyl-4,4,5-triphenyl-1-phosphabicyclo[3.1.0]hexane-6-carboxylate

ethyl 6-methyl-4,4,5-triphenyl-1-phosphabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 70562705) has the molecular formula C27H27O2P and a molecular weight of 414.49 g/mol. Its IUPAC name is ethyl 6-methyl-4,4,5-triphenyl-1-phosphabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4,4,5-triphenyl-1-phosphabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID70562705
Molecular FormulaC27H27O2P
Molecular Weight414.49 g/mol
Exact Mass414.17
IUPAC Nameethyl 6-methyl-4,4,5-triphenyl-1-phosphabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1(C)P2CCC(c3ccccc3)(c3ccccc3)C21c1ccccc1
InChIInChI=1S/C27H27O2P/c1-3-29-24(28)25(2)27(23-17-11-6-12-18-23)26(19-20-30(25)27,21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-18H,3,19-20H2,1-2H3
InChIKeyBRGLYBAICJXGNO-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4,4,5-triphenyl-1-phosphabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl 6-methyl-4,4,5-triphenyl-1-phosphabicyclo[3.1.0]hexane-6-carboxylate (CID 70562705) is ethyl 6-methyl-4,4,5-triphenyl-1-phosphabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4,4,5-triphenyl-1-phosphabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl 6-methyl-4,4,5-triphenyl-1-phosphabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1(C)P2CCC(c3ccccc3)(c3ccccc3)C21c1ccccc1.
What is the InChIKey of ethyl 6-methyl-4,4,5-triphenyl-1-phosphabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is BRGLYBAICJXGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27O2P/c1-3-29-24(28)25(2)27(23-17-11-6-12-18-23)26(19-20-30(25)27,21-13-7-4-8-14-21)22-15-9-5-10-16-22/h4-18H,3,19-20H2,1-2H3.
What are the key properties of ethyl 6-methyl-4,4,5-triphenyl-1-phosphabicyclo[3.1.0]hexane-6-carboxylate?
ethyl 6-methyl-4,4,5-triphenyl-1-phosphabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4,4,5-triphenyl-1-phosphabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 70562705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).