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

C13H20O2 — CID 166794317

IUPAC(1R,3S)-5-propoxyadamantan-2-one
SMILESCCCOC12CC3C[C@H](C1)C(=O)[C@@H](C3)C2
InChIInChI=1S/C13H20O2/c1-2-3-15-13-6-9-4-10(7-13)12(14)11(5-9)8-13/h9-11H,2-8H2,1H3/t9?,10-,11+,13?
InChIKeyWBKTUXCSKQLHGR-VOZVASTJSA-N
MW208.30 g/mol
LogP2.56
Rot. Bonds3

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

(1R,3S)-5-propoxyadamantan-2-one (PubChem CID 166794317) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1R,3S)-5-propoxyadamantan-2-one.

Molecular Properties

Compound Name(1R,3S)-5-propoxyadamantan-2-one
PubChem CID166794317
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1R,3S)-5-propoxyadamantan-2-one
SMILESCCCOC12CC3C[C@H](C1)C(=O)[C@@H](C3)C2
InChIInChI=1S/C13H20O2/c1-2-3-15-13-6-9-4-10(7-13)12(14)11(5-9)8-13/h9-11H,2-8H2,1H3/t9?,10-,11+,13?
InChIKeyWBKTUXCSKQLHGR-VOZVASTJSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-5-propoxyadamantan-2-one?
The IUPAC name of (1R,3S)-5-propoxyadamantan-2-one (CID 166794317) is (1R,3S)-5-propoxyadamantan-2-one.
What is the SMILES notation for (1R,3S)-5-propoxyadamantan-2-one?
The canonical SMILES for (1R,3S)-5-propoxyadamantan-2-one is CCCOC12CC3C[C@H](C1)C(=O)[C@@H](C3)C2.
What is the InChIKey of (1R,3S)-5-propoxyadamantan-2-one?
The InChIKey is WBKTUXCSKQLHGR-VOZVASTJSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-3-15-13-6-9-4-10(7-13)12(14)11(5-9)8-13/h9-11H,2-8H2,1H3/t9?,10-,11+,13?.
What are the key properties of (1R,3S)-5-propoxyadamantan-2-one?
(1R,3S)-5-propoxyadamantan-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-5-propoxyadamantan-2-one is sourced from PubChem (CID 166794317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).