[(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate

C36H42NO10P — CID 164960371

IUPAC[(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)OCc1ccc(OP(C)(=O)OC2[C@@H](COC(=O)C(C)(C)C)O[C@@H](C)[C@H]2NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C36H42NO10P/c1-22-32(37-35(40)44-20-30-28-13-9-7-11-26(28)27-12-8-10-14-29(27)30)33(31(45-22)21-43-34(39)36(3,4)5)47-48(6,41)46-25-17-15-24(16-18-25)19-42-23(2)38/h7-18,22,30-33H,19-21H2,1-6H3,(H,37,40)/t22-,31+,32+,33?,48?/m0/s1
InChIKeyBTGLTUZPHPJLNZ-ZXIHIDFNSA-N
MW679.70 g/mol
LogP6.62
Rot. Bonds11

About [(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 164960371) has the molecular formula C36H42NO10P and a molecular weight of 679.70 g/mol. Its IUPAC name is [(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID164960371
Molecular FormulaC36H42NO10P
Molecular Weight679.70 g/mol
Exact Mass679.25
IUPAC Name[(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)OCc1ccc(OP(C)(=O)OC2[C@@H](COC(=O)C(C)(C)C)O[C@@H](C)[C@H]2NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C36H42NO10P/c1-22-32(37-35(40)44-20-30-28-13-9-7-11-26(28)27-12-8-10-14-29(27)30)33(31(45-22)21-43-34(39)36(3,4)5)47-48(6,41)46-25-17-15-24(16-18-25)19-42-23(2)38/h7-18,22,30-33H,19-21H2,1-6H3,(H,37,40)/t22-,31+,32+,33?,48?/m0/s1
InChIKeyBTGLTUZPHPJLNZ-ZXIHIDFNSA-N
XLogP6.62
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.70
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,5S)-4-(2,2-diphenylethoxycarbonylamino)-3-[[4-(hydroxymethyl)phenoxy]-methylphosphoryl]oxy-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 158058562
1-[(2R,3R,4R,5R)-4-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenoxy]-methylphosphoryl]oxy-3-[(tert-butyldisulfanyl)methoxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione;[4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolan-3-yl]oxy-methylphosphoryl]oxyphenyl]methyl acetate;9H-fluoren-9-ylmethyl N-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]carbamate
CID 160723273
benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 10843341
[(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
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
(2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 11028939
9H-fluoren-9-ylmethyl N-(2-methylcyclohexyl)carbamate
CID 70659072
[(2R,3R,4R)-4,5-diacetyloxy-2-[(9H-fluoren-9-ylmethoxycarbonylamino)oxymethyl]oxolan-3-yl] acetate
CID 101019320
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
(4-methoxyphenyl)methyl (2S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoate
CID 175769309

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 164960371) is [(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)OCc1ccc(OP(C)(=O)OC2[C@@H](COC(=O)C(C)(C)C)O[C@@H](C)[C@H]2NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is BTGLTUZPHPJLNZ-ZXIHIDFNSA-N. The full InChI is InChI=1S/C36H42NO10P/c1-22-32(37-35(40)44-20-30-28-13-9-7-11-26(28)27-12-8-10-14-29(27)30)33(31(45-22)21-43-34(39)36(3,4)5)47-48(6,41)46-25-17-15-24(16-18-25)19-42-23(2)38/h7-18,22,30-33H,19-21H2,1-6H3,(H,37,40)/t22-,31+,32+,33?,48?/m0/s1.
What are the key properties of [(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 679.70 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S)-3-[[4-(acetyloxymethyl)phenoxy]-methylphosphoryl]oxy-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methyloxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 164960371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).