(4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde

C18H24N2O6 — CID 58173996

IUPAC(4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde
SMILESCC[C@@]1(C=O)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H]2OC3(CCCCC3)OC21
InChIInChI=1S/C18H24N2O6/c1-3-17(10-21)13-12(24-18(25-13)7-5-4-6-8-18)15(26-17)20-9-11(2)14(22)19-16(20)23/h9-10,12-13,15H,3-8H2,1-2H3,(H,19,22,23)/t12-,13?,15+,17-/m0/s1
InChIKeyOCQGLQQTLNYBNH-HQJRDCNGSA-N
MW364.40 g/mol
LogP1.17
Rot. Bonds3

About (4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde

(4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde (PubChem CID 58173996) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is (4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde.

Molecular Properties

Compound Name(4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde
PubChem CID58173996
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name(4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde
SMILESCC[C@@]1(C=O)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H]2OC3(CCCCC3)OC21
InChIInChI=1S/C18H24N2O6/c1-3-17(10-21)13-12(24-18(25-13)7-5-4-6-8-18)15(26-17)20-9-11(2)14(22)19-16(20)23/h9-10,12-13,15H,3-8H2,1-2H3,(H,19,22,23)/t12-,13?,15+,17-/m0/s1
InChIKeyOCQGLQQTLNYBNH-HQJRDCNGSA-N
XLogP1.17
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde with MolForge

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Related Compounds

1-[(5S,7R,8R)-5-ethyl-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 71228036
1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
CID 14562069
1-[(1S,3R,4R,7S)-1-ethyl-7-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 71261009
(2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 121487533
1-[(1R,3R,4R,6S,7S)-1-ethyl-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 71261254
1-[(3aS,4S,6R,6aR)-4-ethyl-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]pyrimidine-2,4-dione
CID 118012965
1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 174149039
5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione
CID 118447987
1-[(1S,5S,7R)-5-ethyl-8-hydroxy-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 118531886
1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
2-[(1S,3R,4S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]acetic acid
CID 174071290
1-[(5R,7R,8R)-8-methoxy-5-(methoxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 174001291

Frequently Asked Questions

What is the IUPAC name of (4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde?
The IUPAC name of (4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde (CID 58173996) is (4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde.
What is the SMILES notation for (4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde?
The canonical SMILES for (4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde is CC[C@@]1(C=O)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H]2OC3(CCCCC3)OC21.
What is the InChIKey of (4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde?
The InChIKey is OCQGLQQTLNYBNH-HQJRDCNGSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-3-17(10-21)13-12(24-18(25-13)7-5-4-6-8-18)15(26-17)20-9-11(2)14(22)19-16(20)23/h9-10,12-13,15H,3-8H2,1-2H3,(H,19,22,23)/t12-,13?,15+,17-/m0/s1.
What are the key properties of (4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde?
(4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde has a molecular weight of 364.40 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,6aS)-4-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carbaldehyde is sourced from PubChem (CID 58173996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).