methyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate

C27H42NO6P — CID 122179743

IUPACmethyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
SMILESC=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)OC)C(CC(C#N)P(=O)(OCC)OCC)C3=O
InChIInChI=1S/C27H42NO6P/c1-7-33-35(31,34-8-2)20(17-28)15-21-19-9-10-23-26(5,13-12-24(29)32-6)22(18(3)4)11-14-27(23,16-19)25(21)30/h19-23H,3,7-16H2,1-2,4-6H3/t19-,20?,21?,22+,23-,26+,27+/m0/s1
InChIKeyQFGCOPGINMHKPR-YMZCGYILSA-N
MW507.61 g/mol
LogP6.08
Rot. Bonds11

About methyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate

methyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate (PubChem CID 122179743) has the molecular formula C27H42NO6P and a molecular weight of 507.61 g/mol. Its IUPAC name is methyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
PubChem CID122179743
Molecular FormulaC27H42NO6P
Molecular Weight507.61 g/mol
Exact Mass507.27
IUPAC Namemethyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
SMILESC=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)OC)C(CC(C#N)P(=O)(OCC)OCC)C3=O
InChIInChI=1S/C27H42NO6P/c1-7-33-35(31,34-8-2)20(17-28)15-21-19-9-10-23-26(5,13-12-24(29)32-6)22(18(3)4)11-14-27(23,16-19)25(21)30/h19-23H,3,7-16H2,1-2,4-6H3/t19-,20?,21?,22+,23-,26+,27+/m0/s1
InChIKeyQFGCOPGINMHKPR-YMZCGYILSA-N
XLogP6.08
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate?
The IUPAC name of methyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate (CID 122179743) is methyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate.
What is the SMILES notation for methyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate?
The canonical SMILES for methyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate is C=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)OC)C(CC(C#N)P(=O)(OCC)OCC)C3=O.
What is the InChIKey of methyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate?
The InChIKey is QFGCOPGINMHKPR-YMZCGYILSA-N. The full InChI is InChI=1S/C27H42NO6P/c1-7-33-35(31,34-8-2)20(17-28)15-21-19-9-10-23-26(5,13-12-24(29)32-6)22(18(3)4)11-14-27(23,16-19)25(21)30/h19-23H,3,7-16H2,1-2,4-6H3/t19-,20?,21?,22+,23-,26+,27+/m0/s1.
What are the key properties of methyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate?
methyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate has a molecular weight of 507.61 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,4R,5R,6S,9S)-10-(2-cyano-2-diethoxyphosphorylethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate is sourced from PubChem (CID 122179743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).