[(1S,2R,3R)-2-(3-dimethoxyphosphoryl-2-hydroxypropyl)-3-(trityloxymethyl)cyclobutyl] benzoate

C36H39O7P — CID 134975375

IUPAC[(1S,2R,3R)-2-(3-dimethoxyphosphoryl-2-hydroxypropyl)-3-(trityloxymethyl)cyclobutyl] benzoate
SMILESCOP(=O)(CC(O)C[C@@H]1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H]1OC(=O)c1ccccc1)OC
InChIInChI=1S/C36H39O7P/c1-40-44(39,41-2)26-32(37)24-33-28(23-34(33)43-35(38)27-15-7-3-8-16-27)25-42-36(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31/h3-22,28,32-34,37H,23-26H2,1-2H3/t28-,32?,33+,34-/m0/s1
InChIKeyJPJOJYVSHXJNPP-NXEAJFBASA-N
MW614.68 g/mol
LogP7.09
Rot. Bonds14

About [(1S,2R,3R)-2-(3-dimethoxyphosphoryl-2-hydroxypropyl)-3-(trityloxymethyl)cyclobutyl] benzoate

[(1S,2R,3R)-2-(3-dimethoxyphosphoryl-2-hydroxypropyl)-3-(trityloxymethyl)cyclobutyl] benzoate (PubChem CID 134975375) has the molecular formula C36H39O7P and a molecular weight of 614.68 g/mol. Its IUPAC name is [(1S,2R,3R)-2-(3-dimethoxyphosphoryl-2-hydroxypropyl)-3-(trityloxymethyl)cyclobutyl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3R)-2-(3-dimethoxyphosphoryl-2-hydroxypropyl)-3-(trityloxymethyl)cyclobutyl] benzoate
PubChem CID134975375
Molecular FormulaC36H39O7P
Molecular Weight614.68 g/mol
Exact Mass614.24
IUPAC Name[(1S,2R,3R)-2-(3-dimethoxyphosphoryl-2-hydroxypropyl)-3-(trityloxymethyl)cyclobutyl] benzoate
SMILESCOP(=O)(CC(O)C[C@@H]1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H]1OC(=O)c1ccccc1)OC
InChIInChI=1S/C36H39O7P/c1-40-44(39,41-2)26-32(37)24-33-28(23-34(33)43-35(38)27-15-7-3-8-16-27)25-42-36(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31/h3-22,28,32-34,37H,23-26H2,1-2H3/t28-,32?,33+,34-/m0/s1
InChIKeyJPJOJYVSHXJNPP-NXEAJFBASA-N
XLogP7.09
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.68
LogP ≤ 57.09
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

[(2R,3R,5R)-2-methoxy-5-(trityloxymethyl)oxolan-3-yl] benzoate
CID 178184680
[(1R,2R,3R,4R)-2,3-dihydroxy-4-(trityloxymethyl)cyclopentyl] acetate
CID 10025805
[(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 141052027
[(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate
CID 10804730
[(3R,4R,5S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 45050711
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 10941667
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 14680757
2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
CID 70596643
[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate
CID 101133692
[(2R,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 101007774
[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 171124517
[(2R,3R,4S,5R,6R)-3-benzoyloxy-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] benzoate
CID 171127039

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R)-2-(3-dimethoxyphosphoryl-2-hydroxypropyl)-3-(trityloxymethyl)cyclobutyl] benzoate?
The IUPAC name of [(1S,2R,3R)-2-(3-dimethoxyphosphoryl-2-hydroxypropyl)-3-(trityloxymethyl)cyclobutyl] benzoate (CID 134975375) is [(1S,2R,3R)-2-(3-dimethoxyphosphoryl-2-hydroxypropyl)-3-(trityloxymethyl)cyclobutyl] benzoate.
What is the SMILES notation for [(1S,2R,3R)-2-(3-dimethoxyphosphoryl-2-hydroxypropyl)-3-(trityloxymethyl)cyclobutyl] benzoate?
The canonical SMILES for [(1S,2R,3R)-2-(3-dimethoxyphosphoryl-2-hydroxypropyl)-3-(trityloxymethyl)cyclobutyl] benzoate is COP(=O)(CC(O)C[C@@H]1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H]1OC(=O)c1ccccc1)OC.
What is the InChIKey of [(1S,2R,3R)-2-(3-dimethoxyphosphoryl-2-hydroxypropyl)-3-(trityloxymethyl)cyclobutyl] benzoate?
The InChIKey is JPJOJYVSHXJNPP-NXEAJFBASA-N. The full InChI is InChI=1S/C36H39O7P/c1-40-44(39,41-2)26-32(37)24-33-28(23-34(33)43-35(38)27-15-7-3-8-16-27)25-42-36(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31/h3-22,28,32-34,37H,23-26H2,1-2H3/t28-,32?,33+,34-/m0/s1.
What are the key properties of [(1S,2R,3R)-2-(3-dimethoxyphosphoryl-2-hydroxypropyl)-3-(trityloxymethyl)cyclobutyl] benzoate?
[(1S,2R,3R)-2-(3-dimethoxyphosphoryl-2-hydroxypropyl)-3-(trityloxymethyl)cyclobutyl] benzoate has a molecular weight of 614.68 g/mol, XLogP of 7.09, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R)-2-(3-dimethoxyphosphoryl-2-hydroxypropyl)-3-(trityloxymethyl)cyclobutyl] benzoate is sourced from PubChem (CID 134975375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).