[(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C36H52NO6P — CID 129420543

IUPAC[(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@H](c2cccnc2)P(=O)(O[C@@H]2C[C@@H](C(C)C)CC[C@H]2C)O[C@@H]2C[C@H](C(C)C)CC[C@@H]2C)cc1
InChIInChI=1S/C36H52NO6P/c1-24(2)29-15-10-26(5)33(21-29)42-44(39,43-34-22-30(25(3)4)16-11-27(34)6)36(31-9-8-20-37-23-31)41-35(38)19-14-28-12-17-32(40-7)18-13-28/h8-9,12-14,17-20,23-27,29-30,33-34,36H,10-11,15-16,21-22H2,1-7H3/b19-14+/t26-,27+,29+,30-,33-,34-,36+,44?/m1/s1
InChIKeyBGLKDUSYCRWUGX-SDOVEUBKSA-N
MW625.79 g/mol
LogP9.49
Rot. Bonds12

About [(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 129420543) has the molecular formula C36H52NO6P and a molecular weight of 625.79 g/mol. Its IUPAC name is [(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID129420543
Molecular FormulaC36H52NO6P
Molecular Weight625.79 g/mol
Exact Mass625.35
IUPAC Name[(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@H](c2cccnc2)P(=O)(O[C@@H]2C[C@@H](C(C)C)CC[C@H]2C)O[C@@H]2C[C@H](C(C)C)CC[C@@H]2C)cc1
InChIInChI=1S/C36H52NO6P/c1-24(2)29-15-10-26(5)33(21-29)42-44(39,43-34-22-30(25(3)4)16-11-27(34)6)36(31-9-8-20-37-23-31)41-35(38)19-14-28-12-17-32(40-7)18-13-28/h8-9,12-14,17-20,23-27,29-30,33-34,36H,10-11,15-16,21-22H2,1-7H3/b19-14+/t26-,27+,29+,30-,33-,34-,36+,44?/m1/s1
InChIKeyBGLKDUSYCRWUGX-SDOVEUBKSA-N
XLogP9.49
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[bis[(2-methyl-5-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 6011723
[(S)-bis[[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 129392679
[(R)-bis[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]phosphoryl-pyridin-3-ylmethyl] (Z)-3-thiophen-2-ylprop-2-enoate
CID 129449375
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144774700
(R)-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethanol
CID 42223995
[bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(4-bromophenyl)methyl] 3-thiophen-2-ylprop-2-enoate
CID 4073480
(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854375
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3965580
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
[(2S)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 93483150
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177

Frequently Asked Questions

What is the IUPAC name of [(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 129420543) is [(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@H](c2cccnc2)P(=O)(O[C@@H]2C[C@@H](C(C)C)CC[C@H]2C)O[C@@H]2C[C@H](C(C)C)CC[C@@H]2C)cc1.
What is the InChIKey of [(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is BGLKDUSYCRWUGX-SDOVEUBKSA-N. The full InChI is InChI=1S/C36H52NO6P/c1-24(2)29-15-10-26(5)33(21-29)42-44(39,43-34-22-30(25(3)4)16-11-27(34)6)36(31-9-8-20-37-23-31)41-35(38)19-14-28-12-17-32(40-7)18-13-28/h8-9,12-14,17-20,23-27,29-30,33-34,36H,10-11,15-16,21-22H2,1-7H3/b19-14+/t26-,27+,29+,30-,33-,34-,36+,44?/m1/s1.
What are the key properties of [(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 625.79 g/mol, XLogP of 9.49, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[[(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxy-[(1R,2S,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxyphosphoryl]-pyridin-3-ylmethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 129420543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).