1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone

C17H26O3 — CID 122498939

IUPAC1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone
SMILESCC(=O)C12CC3CC(C1)C(OC1CCCCO1)[C@H](C3)C2
InChIInChI=1S/C17H26O3/c1-11(18)17-8-12-6-13(9-17)16(14(7-12)10-17)20-15-4-2-3-5-19-15/h12-16H,2-10H2,1H3/t12?,13-,14?,15?,16?,17?/m1/s1
InChIKeyWALQEFTWWSSBQI-ARRBXOIYSA-N
MW278.39 g/mol
LogP3.31
Rot. Bonds3

About 1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone

1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone (PubChem CID 122498939) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone.

Molecular Properties

Compound Name1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone
PubChem CID122498939
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone
SMILESCC(=O)C12CC3CC(C1)C(OC1CCCCO1)[C@H](C3)C2
InChIInChI=1S/C17H26O3/c1-11(18)17-8-12-6-13(9-17)16(14(7-12)10-17)20-15-4-2-3-5-19-15/h12-16H,2-10H2,1H3/t12?,13-,14?,15?,16?,17?/m1/s1
InChIKeyWALQEFTWWSSBQI-ARRBXOIYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone?
The IUPAC name of 1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone (CID 122498939) is 1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone.
What is the SMILES notation for 1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone?
The canonical SMILES for 1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone is CC(=O)C12CC3CC(C1)C(OC1CCCCO1)[C@H](C3)C2.
What is the InChIKey of 1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone?
The InChIKey is WALQEFTWWSSBQI-ARRBXOIYSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(18)17-8-12-6-13(9-17)16(14(7-12)10-17)20-15-4-2-3-5-19-15/h12-16H,2-10H2,1H3/t12?,13-,14?,15?,16?,17?/m1/s1.
What are the key properties of 1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone?
1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone has a molecular weight of 278.39 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone is sourced from PubChem (CID 122498939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).