1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one

C19H22N2O6 — CID 163779576

IUPAC1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one
SMILESCOc1ccc(COc2nc(=O)n([C@H]3CC(O)[C@]4(CC4O)O3)cc2C)cc1
InChIInChI=1S/C19H22N2O6/c1-11-9-21(16-7-14(22)19(27-16)8-15(19)23)18(24)20-17(11)26-10-12-3-5-13(25-2)6-4-12/h3-6,9,14-16,22-23H,7-8,10H2,1-2H3/t14?,15?,16-,19+/m1/s1
InChIKeyMNMWNTRJXCTROJ-FCJNSDPXSA-N
MW374.39 g/mol
LogP0.92
Rot. Bonds5

About 1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one

1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one (PubChem CID 163779576) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one
PubChem CID163779576
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one
SMILESCOc1ccc(COc2nc(=O)n([C@H]3CC(O)[C@]4(CC4O)O3)cc2C)cc1
InChIInChI=1S/C19H22N2O6/c1-11-9-21(16-7-14(22)19(27-16)8-15(19)23)18(24)20-17(11)26-10-12-3-5-13(25-2)6-4-12/h3-6,9,14-16,22-23H,7-8,10H2,1-2H3/t14?,15?,16-,19+/m1/s1
InChIKeyMNMWNTRJXCTROJ-FCJNSDPXSA-N
XLogP0.92
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one (CID 163779576) is 1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one is COc1ccc(COc2nc(=O)n([C@H]3CC(O)[C@]4(CC4O)O3)cc2C)cc1.
What is the InChIKey of 1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one?
The InChIKey is MNMWNTRJXCTROJ-FCJNSDPXSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-11-9-21(16-7-14(22)19(27-16)8-15(19)23)18(24)20-17(11)26-10-12-3-5-13(25-2)6-4-12/h3-6,9,14-16,22-23H,7-8,10H2,1-2H3/t14?,15?,16-,19+/m1/s1.
What are the key properties of 1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one?
1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one has a molecular weight of 374.39 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]-4-[(4-methoxyphenyl)methoxy]-5-methylpyrimidin-2-one is sourced from PubChem (CID 163779576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).