trans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol

C31H36N3O4P — CID 10030329

IUPACtrans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol
SMILESCCOP(=O)(OCC)[C@H]1CCC[C@](O)(c2ncnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C31H36N3O4P/c1-3-37-39(36,38-4-2)28-21-14-22-30(35,23-28)29-32-24-33-34(29)31(25-15-8-5-9-16-25,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h5-13,15-20,24,28,35H,3-4,14,21-23H2,1-2H3/t28-,30+/m0/s1
InChIKeyAJOBGSQDQRXZCM-MFMCTBQISA-N
MW545.62 g/mol
LogP6.51
Rot. Bonds10

About trans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol

trans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol (PubChem CID 10030329) has the molecular formula C31H36N3O4P and a molecular weight of 545.62 g/mol. Its IUPAC name is trans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol
PubChem CID10030329
Molecular FormulaC31H36N3O4P
Molecular Weight545.62 g/mol
Exact Mass545.24
IUPAC Nametrans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol
SMILESCCOP(=O)(OCC)[C@H]1CCC[C@](O)(c2ncnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C31H36N3O4P/c1-3-37-39(36,38-4-2)28-21-14-22-30(35,23-28)29-32-24-33-34(29)31(25-15-8-5-9-16-25,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h5-13,15-20,24,28,35H,3-4,14,21-23H2,1-2H3/t28-,30+/m0/s1
InChIKeyAJOBGSQDQRXZCM-MFMCTBQISA-N
XLogP6.51
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3S)-3-diethoxyphosphoryl-1-(1H-1,2,4-triazol-5-yl)cyclohexan-1-ol
CID 11722505
(2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane
CID 159126661
1-(2-ethyl-1,2,4-triazol-3-yl)-3-propan-2-ylcyclohexan-1-ol
CID 112743911
3-(ethylamino)-1-(5-methyl-1-tritylimidazol-4-yl)cyclohexan-1-ol
CID 141424855
1-(2-ethyl-1,2,4-triazol-3-yl)cyclobutan-1-ol
CID 126978879
5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 3848592
7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine
CID 102336259
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
4-(diethoxyphosphorylmethyl)-1-tritylimidazole
CID 2763175
2-diethoxyphosphoryl-1-phenylpyrrolidine
CID 134967267
3-diethoxyphosphoryl-1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one
CID 54470132
[butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol
CID 101389166

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol?
The IUPAC name of trans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol (CID 10030329) is trans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol is CCOP(=O)(OCC)[C@H]1CCC[C@](O)(c2ncnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of trans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol?
The InChIKey is AJOBGSQDQRXZCM-MFMCTBQISA-N. The full InChI is InChI=1S/C31H36N3O4P/c1-3-37-39(36,38-4-2)28-21-14-22-30(35,23-28)29-32-24-33-34(29)31(25-15-8-5-9-16-25,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h5-13,15-20,24,28,35H,3-4,14,21-23H2,1-2H3/t28-,30+/m0/s1.
What are the key properties of trans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol?
trans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol has a molecular weight of 545.62 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol is sourced from PubChem (CID 10030329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).