1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione

C14H20N2O5 — CID 25269719

IUPAC1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2CCC[C@]3(CCC[C@@H](CO)O3)O2)c(=O)[nH]1
InChIInChI=1S/C14H20N2O5/c17-9-10-3-1-6-14(20-10)7-2-4-12(21-14)16-8-5-11(18)15-13(16)19/h5,8,10,12,17H,1-4,6-7,9H2,(H,15,18,19)/t10-,12-,14-/m0/s1
InChIKeyODPVQNWUWZDICM-JKOKRWQUSA-N
MW296.32 g/mol
LogP0.49
Rot. Bonds2

About 1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione

1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione (PubChem CID 25269719) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione
PubChem CID25269719
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2CCC[C@]3(CCC[C@@H](CO)O3)O2)c(=O)[nH]1
InChIInChI=1S/C14H20N2O5/c17-9-10-3-1-6-14(20-10)7-2-4-12(21-14)16-8-5-11(18)15-13(16)19/h5,8,10,12,17H,1-4,6-7,9H2,(H,15,18,19)/t10-,12-,14-/m0/s1
InChIKeyODPVQNWUWZDICM-JKOKRWQUSA-N
XLogP0.49
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 19775087
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525
1-[(5R)-5-cyclopropyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 154937522
1-[(3aR,4R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione
CID 126723773
(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 54125745
1-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 582840
ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol
CID 163227427
4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one
CID 25269718
1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 23261037
1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 15172860
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione (CID 25269719) is 1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2CCC[C@]3(CCC[C@@H](CO)O3)O2)c(=O)[nH]1.
What is the InChIKey of 1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ODPVQNWUWZDICM-JKOKRWQUSA-N. The full InChI is InChI=1S/C14H20N2O5/c17-9-10-3-1-6-14(20-10)7-2-4-12(21-14)16-8-5-11(18)15-13(16)19/h5,8,10,12,17H,1-4,6-7,9H2,(H,15,18,19)/t10-,12-,14-/m0/s1.
What are the key properties of 1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione?
1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione has a molecular weight of 296.32 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 25269719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).