methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate

C40H33O3P — CID 100950017

IUPACmethyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESC=C[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H33O3P/c1-3-30-35-31-23-13-15-25-33(31)36(34-26-16-14-24-32(34)35)37(30)38(41)39(40(42)43-2)44(27-17-7-4-8-18-27,28-19-9-5-10-20-28)29-21-11-6-12-22-29/h3-26,30,35-37H,1H2,2H3/t30-,35?,36?,37+/m0/s1
InChIKeyYVONDNCUVBANJA-IEADSHMMSA-N
MW592.68 g/mol
LogP6.60
Rot. Bonds7

About methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate

methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate (PubChem CID 100950017) has the molecular formula C40H33O3P and a molecular weight of 592.68 g/mol. Its IUPAC name is methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate.

Molecular Properties

Compound Namemethyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
PubChem CID100950017
Molecular FormulaC40H33O3P
Molecular Weight592.68 g/mol
Exact Mass592.22
IUPAC Namemethyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESC=C[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H33O3P/c1-3-30-35-31-23-13-15-25-33(31)36(34-26-16-14-24-32(34)35)37(30)38(41)39(40(42)43-2)44(27-17-7-4-8-18-27,28-19-9-5-10-20-28)29-21-11-6-12-22-29/h3-26,30,35-37H,1H2,2H3/t30-,35?,36?,37+/m0/s1
InChIKeyYVONDNCUVBANJA-IEADSHMMSA-N
XLogP6.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The IUPAC name of methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate (CID 100950017) is methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate.
What is the SMILES notation for methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The canonical SMILES for methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate is C=C[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The InChIKey is YVONDNCUVBANJA-IEADSHMMSA-N. The full InChI is InChI=1S/C40H33O3P/c1-3-30-35-31-23-13-15-25-33(31)36(34-26-16-14-24-32(34)35)37(30)38(41)39(40(42)43-2)44(27-17-7-4-8-18-27,28-19-9-5-10-20-28)29-21-11-6-12-22-29/h3-26,30,35-37H,1H2,2H3/t30-,35?,36?,37+/m0/s1.
What are the key properties of methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate has a molecular weight of 592.68 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate is sourced from PubChem (CID 100950017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).