[(2R,3S,5R)-3,4-dibenzoyloxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C32H28N2O8 — CID 174003633

IUPAC[(2R,3S,5R)-3,4-dibenzoyloxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1(C)OC(=O)c1ccccc1
InChIInChI=1S/C32H28N2O8/c1-21-33-26(35)18-19-34(21)31-32(2,42-30(38)24-16-10-5-11-17-24)27(41-29(37)23-14-8-4-9-15-23)25(40-31)20-39-28(36)22-12-6-3-7-13-22/h3-19,25,27,31H,1,20H2,2H3,(H,33,35)/t25-,27+,31-,32?/m1/s1
InChIKeyXKZMUWWADXZNOR-GQDQBXHOSA-N
MW568.58 g/mol
LogP3.83
Rot. Bonds8

About [(2R,3S,5R)-3,4-dibenzoyloxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3S,5R)-3,4-dibenzoyloxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 174003633) has the molecular formula C32H28N2O8 and a molecular weight of 568.58 g/mol. Its IUPAC name is [(2R,3S,5R)-3,4-dibenzoyloxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3,4-dibenzoyloxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID174003633
Molecular FormulaC32H28N2O8
Molecular Weight568.58 g/mol
Exact Mass568.18
IUPAC Name[(2R,3S,5R)-3,4-dibenzoyloxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1(C)OC(=O)c1ccccc1
InChIInChI=1S/C32H28N2O8/c1-21-33-26(35)18-19-34(21)31-32(2,42-30(38)24-16-10-5-11-17-24)27(41-29(37)23-14-8-4-9-15-23)25(40-31)20-39-28(36)22-12-6-3-7-13-22/h3-19,25,27,31H,1,20H2,2H3,(H,33,35)/t25-,27+,31-,32?/m1/s1
InChIKeyXKZMUWWADXZNOR-GQDQBXHOSA-N
XLogP3.83
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 70914983
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 67175371
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 124869792
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 136624123
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 141110067
[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 118012822
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454
[(2R,4R,5R)-3,4-dibenzoyloxy-5-(6-bromo-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 90334077
[(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 137216248
[(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91338447
[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 14727490

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3,4-dibenzoyloxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,5R)-3,4-dibenzoyloxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 174003633) is [(2R,3S,5R)-3,4-dibenzoyloxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,5R)-3,4-dibenzoyloxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,5R)-3,4-dibenzoyloxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is C=C1NC(=O)C=CN1[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1(C)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-3,4-dibenzoyloxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is XKZMUWWADXZNOR-GQDQBXHOSA-N. The full InChI is InChI=1S/C32H28N2O8/c1-21-33-26(35)18-19-34(21)31-32(2,42-30(38)24-16-10-5-11-17-24)27(41-29(37)23-14-8-4-9-15-23)25(40-31)20-39-28(36)22-12-6-3-7-13-22/h3-19,25,27,31H,1,20H2,2H3,(H,33,35)/t25-,27+,31-,32?/m1/s1.
What are the key properties of [(2R,3S,5R)-3,4-dibenzoyloxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[(2R,3S,5R)-3,4-dibenzoyloxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 568.58 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3,4-dibenzoyloxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 174003633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).