4-methoxy-1-[(2S,5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl]-5-methylpyrimidin-2-one

C16H22N2O5 — CID 101167603

IUPAC4-methoxy-1-[(2S,5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl]-5-methylpyrimidin-2-one
SMILESCOCO[C@H]1CCC[C@]12C=C[C@@H](n1cc(C)c(OC)nc1=O)O2
InChIInChI=1S/C16H22N2O5/c1-11-9-18(15(19)17-14(11)21-3)13-6-8-16(23-13)7-4-5-12(16)22-10-20-2/h6,8-9,12-13H,4-5,7,10H2,1-3H3/t12-,13-,16-/m0/s1
InChIKeyDUMLPGHLNWGRFT-XEZPLFJOSA-N
MW322.36 g/mol
LogP1.56
Rot. Bonds5

About 4-methoxy-1-[(2S,5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl]-5-methylpyrimidin-2-one

4-methoxy-1-[(2S,5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl]-5-methylpyrimidin-2-one (PubChem CID 101167603) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-methoxy-1-[(2S,5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-methoxy-1-[(2S,5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl]-5-methylpyrimidin-2-one
PubChem CID101167603
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name4-methoxy-1-[(2S,5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl]-5-methylpyrimidin-2-one
SMILESCOCO[C@H]1CCC[C@]12C=C[C@@H](n1cc(C)c(OC)nc1=O)O2
InChIInChI=1S/C16H22N2O5/c1-11-9-18(15(19)17-14(11)21-3)13-6-8-16(23-13)7-4-5-12(16)22-10-20-2/h6,8-9,12-13H,4-5,7,10H2,1-3H3/t12-,13-,16-/m0/s1
InChIKeyDUMLPGHLNWGRFT-XEZPLFJOSA-N
XLogP1.56
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 176553524
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CID 163779576
1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
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CID 143870346
4-amino-1-[(6S)-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidin-2-one
CID 171505178
5-methyl-4-trimethylsilyloxy-1-[(2R,5S)-5-(trityloxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2-one
CID 11006041
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CID 164835462
1-[(5,5-dimethyloxolan-2-yl)methyl]-3-iodo-4-methylpyrazole
CID 116525428
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
4-amino-5-bromo-1-[(2R)-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118151131
4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one
CID 25269718
[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate
CID 153458803

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[(2S,5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-methoxy-1-[(2S,5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl]-5-methylpyrimidin-2-one (CID 101167603) is 4-methoxy-1-[(2S,5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-methoxy-1-[(2S,5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-methoxy-1-[(2S,5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl]-5-methylpyrimidin-2-one is COCO[C@H]1CCC[C@]12C=C[C@@H](n1cc(C)c(OC)nc1=O)O2.
What is the InChIKey of 4-methoxy-1-[(2S,5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl]-5-methylpyrimidin-2-one?
The InChIKey is DUMLPGHLNWGRFT-XEZPLFJOSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-11-9-18(15(19)17-14(11)21-3)13-6-8-16(23-13)7-4-5-12(16)22-10-20-2/h6,8-9,12-13H,4-5,7,10H2,1-3H3/t12-,13-,16-/m0/s1.
What are the key properties of 4-methoxy-1-[(2S,5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl]-5-methylpyrimidin-2-one?
4-methoxy-1-[(2S,5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl]-5-methylpyrimidin-2-one has a molecular weight of 322.36 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[(2S,5S,9S)-9-(methoxymethoxy)-1-oxaspiro[4.4]non-3-en-2-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 101167603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).