1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C19H28N2O6 — CID 98789523

IUPAC1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)=CCC/C(C)=C/COC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H28N2O6/c1-12(2)5-4-6-13(3)8-10-26-11-14-16(23)17(24)18(27-14)21-9-7-15(22)20-19(21)25/h5,7-9,14,16-18,23-24H,4,6,10-11H2,1-3H3,(H,20,22,25)/b13-8+/t14-,16-,17-,18-/m1/s1
InChIKeyAXWLJQKHNCEKHK-ZGFVZBPKSA-N
MW380.44 g/mol
LogP0.87
Rot. Bonds8

About 1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 98789523) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID98789523
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)=CCC/C(C)=C/COC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H28N2O6/c1-12(2)5-4-6-13(3)8-10-26-11-14-16(23)17(24)18(27-14)21-9-7-15(22)20-19(21)25/h5,7-9,14,16-18,23-24H,4,6,10-11H2,1-3H3,(H,20,22,25)/b13-8+/t14-,16-,17-,18-/m1/s1
InChIKeyAXWLJQKHNCEKHK-ZGFVZBPKSA-N
XLogP0.87
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 98789523) is 1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is CC(C)=CCC/C(C)=C/COC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is AXWLJQKHNCEKHK-ZGFVZBPKSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-12(2)5-4-6-13(3)8-10-26-11-14-16(23)17(24)18(27-14)21-9-7-15(22)20-19(21)25/h5,7-9,14,16-18,23-24H,4,6,10-11H2,1-3H3,(H,20,22,25)/b13-8+/t14-,16-,17-,18-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 380.44 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 98789523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).