1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione

C13H16N2O5 — CID 52915231

IUPAC1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione
SMILESC=C1[C@@H]2OC(C)(C)O[C@@H]2CO[C@@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H16N2O5/c1-7-10-8(19-13(2,3)20-10)6-18-11(7)15-5-4-9(16)14-12(15)17/h4-5,8,10-11H,1,6H2,2-3H3,(H,14,16,17)/t8-,10+,11+/m1/s1
InChIKeyHFIVPHZEWQYQLC-MIMYLULJSA-N
MW280.28 g/mol
LogP0.14
Rot. Bonds1

About 1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione

1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione (PubChem CID 52915231) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione
PubChem CID52915231
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione
SMILESC=C1[C@@H]2OC(C)(C)O[C@@H]2CO[C@@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H16N2O5/c1-7-10-8(19-13(2,3)20-10)6-18-11(7)15-5-4-9(16)14-12(15)17/h4-5,8,10-11H,1,6H2,2-3H3,(H,14,16,17)/t8-,10+,11+/m1/s1
InChIKeyHFIVPHZEWQYQLC-MIMYLULJSA-N
XLogP0.14
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(3aS,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione
CID 712440
1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione
CID 52915111
1-[(4S,6R)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 89495296
1-[(2R)-3-methyl-5-methylidene-2H-furan-2-yl]pyrimidine-2,4-dione
CID 135024421
1-[(1S,6S)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]pyrimidine-2,4-dione
CID 58940322
1-[(1R,3R,4R,5R)-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 11806364
1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953347
1-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70871082
1-[(3R,3aR,5R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione
CID 5326138
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
1-[(2R,4S)-5,5-diethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 170212798
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione (CID 52915231) is 1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione is C=C1[C@@H]2OC(C)(C)O[C@@H]2CO[C@@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione?
The InChIKey is HFIVPHZEWQYQLC-MIMYLULJSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-7-10-8(19-13(2,3)20-10)6-18-11(7)15-5-4-9(16)14-12(15)17/h4-5,8,10-11H,1,6H2,2-3H3,(H,14,16,17)/t8-,10+,11+/m1/s1.
What are the key properties of 1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione?
1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione has a molecular weight of 280.28 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 52915231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).