(1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one

C10H14O2 — CID 15561422

IUPAC(1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one
SMILESO=C1[C@@H]2C[C@H]3C[C@@H](C2)[C@H](O)[C@@H]1C3
InChIInChI=1S/C10H14O2/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-9,11H,1-4H2/t5-,6+,7-,8+,9+/m1/s1
InChIKeyMDHZLHGRJCMNLA-DMAGGPPCSA-N
MW166.22 g/mol
LogP0.98
Rot. Bonds

About (1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one

(1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one (PubChem CID 15561422) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one.

Molecular Properties

Compound Name(1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one
PubChem CID15561422
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one
SMILESO=C1[C@@H]2C[C@H]3C[C@@H](C2)[C@H](O)[C@@H]1C3
InChIInChI=1S/C10H14O2/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-9,11H,1-4H2/t5-,6+,7-,8+,9+/m1/s1
InChIKeyMDHZLHGRJCMNLA-DMAGGPPCSA-N
XLogP0.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one?
The IUPAC name of (1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one (CID 15561422) is (1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one.
What is the SMILES notation for (1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one?
The canonical SMILES for (1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one is O=C1[C@@H]2C[C@H]3C[C@@H](C2)[C@H](O)[C@@H]1C3.
What is the InChIKey of (1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one?
The InChIKey is MDHZLHGRJCMNLA-DMAGGPPCSA-N. The full InChI is InChI=1S/C10H14O2/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-9,11H,1-4H2/t5-,6+,7-,8+,9+/m1/s1.
What are the key properties of (1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one?
(1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one has a molecular weight of 166.22 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one is sourced from PubChem (CID 15561422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).