(1R,3S)-5-methoxyadamantan-2-one

C11H16O2 — CID 11819644

IUPAC(1R,3S)-5-methoxyadamantan-2-one
SMILESCOC12CC3C[C@H](C1)C(=O)[C@@H](C3)C2
InChIInChI=1S/C11H16O2/c1-13-11-4-7-2-8(5-11)10(12)9(3-7)6-11/h7-9H,2-6H2,1H3/t7?,8-,9+,11?
InChIKeyPKPPAWGCOMEBLA-SNWHPCCYSA-N
MW180.25 g/mol
LogP1.78
Rot. Bonds1

About (1R,3S)-5-methoxyadamantan-2-one

(1R,3S)-5-methoxyadamantan-2-one (PubChem CID 11819644) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1R,3S)-5-methoxyadamantan-2-one.

Molecular Properties

Compound Name(1R,3S)-5-methoxyadamantan-2-one
PubChem CID11819644
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1R,3S)-5-methoxyadamantan-2-one
SMILESCOC12CC3C[C@H](C1)C(=O)[C@@H](C3)C2
InChIInChI=1S/C11H16O2/c1-13-11-4-7-2-8(5-11)10(12)9(3-7)6-11/h7-9H,2-6H2,1H3/t7?,8-,9+,11?
InChIKeyPKPPAWGCOMEBLA-SNWHPCCYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-5-methoxyadamantan-2-one?
The IUPAC name of (1R,3S)-5-methoxyadamantan-2-one (CID 11819644) is (1R,3S)-5-methoxyadamantan-2-one.
What is the SMILES notation for (1R,3S)-5-methoxyadamantan-2-one?
The canonical SMILES for (1R,3S)-5-methoxyadamantan-2-one is COC12CC3C[C@H](C1)C(=O)[C@@H](C3)C2.
What is the InChIKey of (1R,3S)-5-methoxyadamantan-2-one?
The InChIKey is PKPPAWGCOMEBLA-SNWHPCCYSA-N. The full InChI is InChI=1S/C11H16O2/c1-13-11-4-7-2-8(5-11)10(12)9(3-7)6-11/h7-9H,2-6H2,1H3/t7?,8-,9+,11?.
What are the key properties of (1R,3S)-5-methoxyadamantan-2-one?
(1R,3S)-5-methoxyadamantan-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-5-methoxyadamantan-2-one is sourced from PubChem (CID 11819644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).