(1S,5S)-adamantane-2,4-dione

C10H12O2 — CID 98117428

IUPAC(1S,5S)-adamantane-2,4-dione
SMILESO=C1C2CC3C[C@H]1C[C@H](C3)C2=O
InChIInChI=1S/C10H12O2/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-8H,1-4H2/t5?,6-,7-,8?/m0/s1
InChIKeyFSLRANFXEMHCCW-BWWPFHEWSA-N
MW164.20 g/mol
LogP1.19
Rot. Bonds

About (1S,5S)-adamantane-2,4-dione

(1S,5S)-adamantane-2,4-dione (PubChem CID 98117428) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (1S,5S)-adamantane-2,4-dione.

Molecular Properties

Compound Name(1S,5S)-adamantane-2,4-dione
PubChem CID98117428
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(1S,5S)-adamantane-2,4-dione
SMILESO=C1C2CC3C[C@H]1C[C@H](C3)C2=O
InChIInChI=1S/C10H12O2/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-8H,1-4H2/t5?,6-,7-,8?/m0/s1
InChIKeyFSLRANFXEMHCCW-BWWPFHEWSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-diazoadamantan-2-one
CID 561686
bicyclo[1.1.1]pentan-2-one
CID 13356641
2-oxobicyclo[3.1.1]heptane-3-carbaldehyde
CID 130025431
(1R,3S,6S,8S)-4-oxatricyclo[4.3.1.13,8]undecan-2-one
CID 124787312
(1S,5S)-3-azabicyclo[3.1.1]heptan-6-one
CID 98137974
(1R,3S,4S,5R,7S)-4-iodoadamantan-2-one
CID 98536749
(1S,3R,4S,5R,7R)-4-hydroxyadamantan-2-one
CID 98044026
(1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one
CID 15561422
(1S,3S,5S,7S)-4-bromoadamantane-2,6-dione
CID 11139326
(1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one
CID 6994514
3,7-dimethylbicyclo[3.3.1]nonan-9-one
CID 101110552
pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3,10-dione
CID 78226067

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-adamantane-2,4-dione?
The IUPAC name of (1S,5S)-adamantane-2,4-dione (CID 98117428) is (1S,5S)-adamantane-2,4-dione.
What is the SMILES notation for (1S,5S)-adamantane-2,4-dione?
The canonical SMILES for (1S,5S)-adamantane-2,4-dione is O=C1C2CC3C[C@H]1C[C@H](C3)C2=O.
What is the InChIKey of (1S,5S)-adamantane-2,4-dione?
The InChIKey is FSLRANFXEMHCCW-BWWPFHEWSA-N. The full InChI is InChI=1S/C10H12O2/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-8H,1-4H2/t5?,6-,7-,8?/m0/s1.
What are the key properties of (1S,5S)-adamantane-2,4-dione?
(1S,5S)-adamantane-2,4-dione has a molecular weight of 164.20 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-adamantane-2,4-dione is sourced from PubChem (CID 98117428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).