[(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C31H32N2O8 — CID 15957681

IUPAC[(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(C#CC(C)(C)C)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H32N2O8/c1-18-6-10-20(11-7-18)28(36)39-17-23-25(41-29(37)21-12-8-19(2)9-13-21)24(34)27(40-23)33-16-22(14-15-31(3,4)5)26(35)32-30(33)38/h6-13,16,23-25,27,34H,17H2,1-5H3,(H,32,35,38)/t23-,24+,25-,27-/m1/s1
InChIKeyMATADGHSITZMQM-SPGPFUFCSA-N
MW560.60 g/mol
LogP2.89
Rot. Bonds6

About [(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 15957681) has the molecular formula C31H32N2O8 and a molecular weight of 560.60 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID15957681
Molecular FormulaC31H32N2O8
Molecular Weight560.60 g/mol
Exact Mass560.22
IUPAC Name[(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(C#CC(C)(C)C)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H32N2O8/c1-18-6-10-20(11-7-18)28(36)39-17-23-25(41-29(37)21-12-8-19(2)9-13-21)24(34)27(40-23)33-16-22(14-15-31(3,4)5)26(35)32-30(33)38/h6-13,16,23-25,27,34H,17H2,1-5H3,(H,32,35,38)/t23-,24+,25-,27-/m1/s1
InChIKeyMATADGHSITZMQM-SPGPFUFCSA-N
XLogP2.89
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 15957681) is [(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(C#CC(C)(C)C)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is MATADGHSITZMQM-SPGPFUFCSA-N. The full InChI is InChI=1S/C31H32N2O8/c1-18-6-10-20(11-7-18)28(36)39-17-23-25(41-29(37)21-12-8-19(2)9-13-21)24(34)27(40-23)33-16-22(14-15-31(3,4)5)26(35)32-30(33)38/h6-13,16,23-25,27,34H,17H2,1-5H3,(H,32,35,38)/t23-,24+,25-,27-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 560.60 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 15957681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).