5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione

C11H16N2O6 — CID 11140231

IUPAC5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione
SMILESCC1(C)O[C@@H](CC2C(=O)NC(=O)NC2=O)[C@@H](CO)O1
InChIInChI=1S/C11H16N2O6/c1-11(2)18-6(7(4-14)19-11)3-5-8(15)12-10(17)13-9(5)16/h5-7,14H,3-4H2,1-2H3,(H2,12,13,15,16,17)/t6-,7+/m0/s1
InChIKeyOSBFIFGZIHCWLD-NKWVEPMBSA-N
MW272.26 g/mol
LogP-1.13
Rot. Bonds3

About 5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione

5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 11140231) has the molecular formula C11H16N2O6 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione
PubChem CID11140231
Molecular FormulaC11H16N2O6
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Name5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione
SMILESCC1(C)O[C@@H](CC2C(=O)NC(=O)NC2=O)[C@@H](CO)O1
InChIInChI=1S/C11H16N2O6/c1-11(2)18-6(7(4-14)19-11)3-5-8(15)12-10(17)13-9(5)16/h5-7,14H,3-4H2,1-2H3,(H2,12,13,15,16,17)/t6-,7+/m0/s1
InChIKeyOSBFIFGZIHCWLD-NKWVEPMBSA-N
XLogP-1.13
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione (CID 11140231) is 5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione is CC1(C)O[C@@H](CC2C(=O)NC(=O)NC2=O)[C@@H](CO)O1.
What is the InChIKey of 5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is OSBFIFGZIHCWLD-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H16N2O6/c1-11(2)18-6(7(4-14)19-11)3-5-8(15)12-10(17)13-9(5)16/h5-7,14H,3-4H2,1-2H3,(H2,12,13,15,16,17)/t6-,7+/m0/s1.
What are the key properties of 5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione?
5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 272.26 g/mol, XLogP of -1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11140231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).