[(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate

C12H14O4 — CID 101286872

IUPAC[(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate
SMILESCC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3=O)C2=O
InChIInChI=1S/C12H14O4/c1-5(13)16-12-8-3-6-2-7(11(8)15)4-9(12)10(6)14/h6-9,12H,2-4H2,1H3/t6-,7-,8-,9-/m0/s1
InChIKeyQEMLTHATOUZNHR-JBDRJPRFSA-N
MW222.24 g/mol
LogP0.73
Rot. Bonds1

About [(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate

[(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate (PubChem CID 101286872) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is [(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate.

Molecular Properties

Compound Name[(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate
PubChem CID101286872
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name[(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate
SMILESCC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3=O)C2=O
InChIInChI=1S/C12H14O4/c1-5(13)16-12-8-3-6-2-7(11(8)15)4-9(12)10(6)14/h6-9,12H,2-4H2,1H3/t6-,7-,8-,9-/m0/s1
InChIKeyQEMLTHATOUZNHR-JBDRJPRFSA-N
XLogP0.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate with MolForge

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Related Compounds

N-(4,8-dioxo-2-adamantyl)acetamide
CID 544683
tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate
CID 101281107
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
4-(methylamino)adamantane-2,6-dione
CID 551123
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
(1S,3S,5S,7S)-4-bromoadamantane-2,6-dione
CID 11139326
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate
CID 24769927
[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
CID 56653848
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 721750

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate?
The IUPAC name of [(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate (CID 101286872) is [(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate.
What is the SMILES notation for [(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate?
The canonical SMILES for [(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate is CC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3=O)C2=O.
What is the InChIKey of [(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate?
The InChIKey is QEMLTHATOUZNHR-JBDRJPRFSA-N. The full InChI is InChI=1S/C12H14O4/c1-5(13)16-12-8-3-6-2-7(11(8)15)4-9(12)10(6)14/h6-9,12H,2-4H2,1H3/t6-,7-,8-,9-/m0/s1.
What are the key properties of [(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate?
[(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate has a molecular weight of 222.24 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate is sourced from PubChem (CID 101286872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).