[(2R)-4-benzoyloxy-2-[(1S)-2-[2-cyanoethoxy-[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyphosphoryl]oxy-1-hydroxyethyl]-5-oxo-2H-furan-3-yl] benzoate

C43H46NO12P — CID 90855747

About [(2R)-4-benzoyloxy-2-[(1S)-2-[2-cyanoethoxy-[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyphosphoryl]oxy-1-hydroxyethyl]-5-oxo-2H-furan-3-yl] benzoate

[(2R)-4-benzoyloxy-2-[(1S)-2-[2-cyanoethoxy-[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyphosphoryl]oxy-1-hydroxyethyl]-5-oxo-2H-furan-3-yl] benzoate (PubChem CID 90855747) has the molecular formula C43H46NO12P and a molecular weight of 799.81 g/mol. Its IUPAC name is [(2R)-4-benzoyloxy-2-[(1S)-2-[2-cyanoethoxy-[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyphosphoryl]oxy-1-hydroxyethyl]-5-oxo-2H-furan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R)-4-benzoyloxy-2-[(1S)-2-[2-cyanoethoxy-[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyphosphoryl]oxy-1-hydroxyethyl]-5-oxo-2H-furan-3-yl] benzoate
• PubChem CID: 90855747
• Molecular Formula: C43H46NO12P
• Molecular Weight: 799.81 g/mol
• Exact Mass: 799.28
• IUPAC Name: [(2R)-4-benzoyloxy-2-[(1S)-2-[2-cyanoethoxy-[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyphosphoryl]oxy-1-hydroxyethyl]-5-oxo-2H-furan-3-yl] benzoate
• SMILES: CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(OP(=O)(OCCC#N)OC[C@H](O)[C@H]2OC(=O)C(OC(=O)c3ccccc3)=C2OC(=O)c2ccccc2)CC1(C)C
• InChI: InChI=1S/C43H46NO12P/c1-7-28(2)16-14-17-29(3)22-23-33-30(4)36(46)35(26-43(33,5)6)56-57(50,51-25-15-24-44)52-27-34(45)37-38(54-40(47)31-18-10-8-11-19-31)39(42(49)53-37)55-41(48)32-20-12-9-13-21-32/h7-14,16-23,34-35,37,45H,15,25-27H2,1-6H3/t34-,35?,37+,57?/m0/s1
• InChIKey: LRVJHOQKCMHZIL-CYODZEEKSA-N
• XLogP: 7.98
• TPSA: 184.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.81
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-benzoyloxy-2-[(1S)-2-[2-cyanoethoxy-[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyphosphoryl]oxy-1-hydroxyethyl]-5-oxo-2H-furan-3-yl] benzoate?

The IUPAC name of [(2R)-4-benzoyloxy-2-[(1S)-2-[2-cyanoethoxy-[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyphosphoryl]oxy-1-hydroxyethyl]-5-oxo-2H-furan-3-yl] benzoate (CID 90855747) is [(2R)-4-benzoyloxy-2-[(1S)-2-[2-cyanoethoxy-[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyphosphoryl]oxy-1-hydroxyethyl]-5-oxo-2H-furan-3-yl] benzoate.

What is the SMILES notation for [(2R)-4-benzoyloxy-2-[(1S)-2-[2-cyanoethoxy-[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyphosphoryl]oxy-1-hydroxyethyl]-5-oxo-2H-furan-3-yl] benzoate?

The canonical SMILES for [(2R)-4-benzoyloxy-2-[(1S)-2-[2-cyanoethoxy-[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyphosphoryl]oxy-1-hydroxyethyl]-5-oxo-2H-furan-3-yl] benzoate is CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(OP(=O)(OCCC#N)OC[C@H](O)[C@H]2OC(=O)C(OC(=O)c3ccccc3)=C2OC(=O)c2ccccc2)CC1(C)C.

What is the InChIKey of [(2R)-4-benzoyloxy-2-[(1S)-2-[2-cyanoethoxy-[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyphosphoryl]oxy-1-hydroxyethyl]-5-oxo-2H-furan-3-yl] benzoate?

The InChIKey is LRVJHOQKCMHZIL-CYODZEEKSA-N. The full InChI is InChI=1S/C43H46NO12P/c1-7-28(2)16-14-17-29(3)22-23-33-30(4)36(46)35(26-43(33,5)6)56-57(50,51-25-15-24-44)52-27-34(45)37-38(54-40(47)31-18-10-8-11-19-31)39(42(49)53-37)55-41(48)32-20-12-9-13-21-32/h7-14,16-23,34-35,37,45H,15,25-27H2,1-6H3/t34-,35?,37+,57?/m0/s1.

What are the key properties of [(2R)-4-benzoyloxy-2-[(1S)-2-[2-cyanoethoxy-[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyphosphoryl]oxy-1-hydroxyethyl]-5-oxo-2H-furan-3-yl] benzoate?

[(2R)-4-benzoyloxy-2-[(1S)-2-[2-cyanoethoxy-[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyphosphoryl]oxy-1-hydroxyethyl]-5-oxo-2H-furan-3-yl] benzoate has a molecular weight of 799.81 g/mol, XLogP of 7.98, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-benzoyloxy-2-[(1S)-2-[2-cyanoethoxy-[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyphosphoryl]oxy-1-hydroxyethyl]-5-oxo-2H-furan-3-yl] benzoate is sourced from PubChem (CID 90855747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).