1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C30H31N5O8 — CID 52948108

IUPAC1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OCc3cn([C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)nn3)c(OC)c2)cc1
InChIInChI=1S/C30H31N5O8/c1-18-14-34(30(39)31-29(18)38)28-13-23(27(16-36)43-28)35-15-21(32-33-35)17-42-25-11-5-19(12-26(25)41-3)4-10-24(37)20-6-8-22(40-2)9-7-20/h4-12,14-15,23,27-28,36H,13,16-17H2,1-3H3,(H,31,38,39)/b10-4+/t23-,27+,28+/m0/s1
InChIKeyBPMOPAGWTOLSET-HZYGEYFMSA-N
MW589.61 g/mol
LogP2.45
Rot. Bonds11

About 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 52948108) has the molecular formula C30H31N5O8 and a molecular weight of 589.61 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID52948108
Molecular FormulaC30H31N5O8
Molecular Weight589.61 g/mol
Exact Mass589.22
IUPAC Name1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OCc3cn([C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)nn3)c(OC)c2)cc1
InChIInChI=1S/C30H31N5O8/c1-18-14-34(30(39)31-29(18)38)28-13-23(27(16-36)43-28)35-15-21(32-33-35)17-42-25-11-5-19(12-26(25)41-3)4-10-24(37)20-6-8-22(40-2)9-7-20/h4-12,14-15,23,27-28,36H,13,16-17H2,1-3H3,(H,31,38,39)/b10-4+/t23-,27+,28+/m0/s1
InChIKeyBPMOPAGWTOLSET-HZYGEYFMSA-N
XLogP2.45
TPSA159.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.61
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 52948108) is 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(=O)/C=C/c2ccc(OCc3cn([C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)nn3)c(OC)c2)cc1.
What is the InChIKey of 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is BPMOPAGWTOLSET-HZYGEYFMSA-N. The full InChI is InChI=1S/C30H31N5O8/c1-18-14-34(30(39)31-29(18)38)28-13-23(27(16-36)43-28)35-15-21(32-33-35)17-42-25-11-5-19(12-26(25)41-3)4-10-24(37)20-6-8-22(40-2)9-7-20/h4-12,14-15,23,27-28,36H,13,16-17H2,1-3H3,(H,31,38,39)/b10-4+/t23-,27+,28+/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 589.61 g/mol, XLogP of 2.45, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 52948108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).