methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate

C40H48N2O11 — CID 171482751

IUPACmethyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate
SMILESCOCCO[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(=O)n(CC(C)(C)C(=O)OC)c1=O
InChIInChI=1S/C40H48N2O11/c1-26-23-41(38(46)42(35(26)44)25-39(2,3)37(45)50-7)36-34(51-22-21-47-4)33(43)32(53-36)24-52-40(27-11-9-8-10-12-27,28-13-17-30(48-5)18-14-28)29-15-19-31(49-6)20-16-29/h8-20,23,32-34,36,43H,21-22,24-25H2,1-7H3/t32-,33-,34-,36-/m1/s1
InChIKeyDKKGQWUHWAZVTO-OXRFBFFUSA-N
MW732.83 g/mol
LogP3.83
Rot. Bonds16

About methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate

methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate (PubChem CID 171482751) has the molecular formula C40H48N2O11 and a molecular weight of 732.83 g/mol. Its IUPAC name is methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate
PubChem CID171482751
Molecular FormulaC40H48N2O11
Molecular Weight732.83 g/mol
Exact Mass732.33
IUPAC Namemethyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate
SMILESCOCCO[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(=O)n(CC(C)(C)C(=O)OC)c1=O
InChIInChI=1S/C40H48N2O11/c1-26-23-41(38(46)42(35(26)44)25-39(2,3)37(45)50-7)36-34(51-22-21-47-4)33(43)32(53-36)24-52-40(27-11-9-8-10-12-27,28-13-17-30(48-5)18-14-28)29-15-19-31(49-6)20-16-29/h8-20,23,32-34,36,43H,21-22,24-25H2,1-7H3/t32-,33-,34-,36-/m1/s1
InChIKeyDKKGQWUHWAZVTO-OXRFBFFUSA-N
XLogP3.83
TPSA145.91 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.83
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate with MolForge

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Related Compounds

1-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 96568104
N-[1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 126969888
N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11844063
methyl 2-[3-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetate
CID 101194730
9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-1-fluoro-2-methyl-7,8-dihydropurin-6-one
CID 144835512
3-benzyl-1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
CID 175750160
N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 5240352
dihydroxy(oxo)phosphanium;ethyl 2-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetate
CID 70013106
N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide
CID 146242415
N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137159100
N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11422742
3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 169242708

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate (CID 171482751) is methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate is COCCO[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(=O)n(CC(C)(C)C(=O)OC)c1=O.
What is the InChIKey of methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate?
The InChIKey is DKKGQWUHWAZVTO-OXRFBFFUSA-N. The full InChI is InChI=1S/C40H48N2O11/c1-26-23-41(38(46)42(35(26)44)25-39(2,3)37(45)50-7)36-34(51-22-21-47-4)33(43)32(53-36)24-52-40(27-11-9-8-10-12-27,28-13-17-30(48-5)18-14-28)29-15-19-31(49-6)20-16-29/h8-20,23,32-34,36,43H,21-22,24-25H2,1-7H3/t32-,33-,34-,36-/m1/s1.
What are the key properties of methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate?
methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate has a molecular weight of 732.83 g/mol, XLogP of 3.83, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 171482751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).