[(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate

C34H42NO9P — CID 158058562

IUPAC[(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC[C@@H]1O[C@H](COC(=O)C(C)(C)C)C(OP(C)(=O)Oc2ccc(CO)cc2)C1NC(=O)OCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H42NO9P/c1-23-30(35-33(38)41-21-28(25-12-8-6-9-13-25)26-14-10-7-11-15-26)31(29(42-23)22-40-32(37)34(2,3)4)44-45(5,39)43-27-18-16-24(20-36)17-19-27/h6-19,23,28-31,36H,20-22H2,1-5H3,(H,35,38)/t23-,29+,30?,31?,45?/m0/s1
InChIKeyHMFIQVUEJJEBJA-KFIHCQOISA-N
MW639.68 g/mol
LogP6.07
Rot. Bonds12

About [(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 158058562) has the molecular formula C34H42NO9P and a molecular weight of 639.68 g/mol. Its IUPAC name is [(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID158058562
Molecular FormulaC34H42NO9P
Molecular Weight639.68 g/mol
Exact Mass639.26
IUPAC Name[(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESC[C@@H]1O[C@H](COC(=O)C(C)(C)C)C(OP(C)(=O)Oc2ccc(CO)cc2)C1NC(=O)OCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H42NO9P/c1-23-30(35-33(38)41-21-28(25-12-8-6-9-13-25)26-14-10-7-11-15-26)31(29(42-23)22-40-32(37)34(2,3)4)44-45(5,39)43-27-18-16-24(20-36)17-19-27/h6-19,23,28-31,36H,20-22H2,1-5H3,(H,35,38)/t23-,29+,30?,31?,45?/m0/s1
InChIKeyHMFIQVUEJJEBJA-KFIHCQOISA-N
XLogP6.07
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 164960371
[3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate
CID 85174942
[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101033677
[(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134953671
[(2R,3S,4R,5S,6S)-5-acetamido-3-acetyloxy-4-(2,2-dimethylpropanoyloxy)-6-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101117592
[2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 138111481
[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90801317
[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91326199
methyl 2-ethyl-2-[(R)-[ethyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]butanoate
CID 101017653
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 24772919
[(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 134164473
[3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate
CID 70919921

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 158058562) is [(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate is C[C@@H]1O[C@H](COC(=O)C(C)(C)C)C(OP(C)(=O)Oc2ccc(CO)cc2)C1NC(=O)OCC(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HMFIQVUEJJEBJA-KFIHCQOISA-N. The full InChI is InChI=1S/C34H42NO9P/c1-23-30(35-33(38)41-21-28(25-12-8-6-9-13-25)26-14-10-7-11-15-26)31(29(42-23)22-40-32(37)34(2,3)4)44-45(5,39)43-27-18-16-24(20-36)17-19-27/h6-19,23,28-31,36H,20-22H2,1-5H3,(H,35,38)/t23-,29+,30?,31?,45?/m0/s1.
What are the key properties of [(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 639.68 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158058562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).