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

C10H14O2 — CID 98044026

IUPAC(1S,3R,4S,5R,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-ZEBDFXRSSA-N
MW166.22 g/mol
LogP0.98
Rot. Bonds

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

(1S,3R,4S,5R,7R)-4-hydroxyadamantan-2-one (PubChem CID 98044026) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1S,3R,4S,5R,7R)-4-hydroxyadamantan-2-one.

Molecular Properties

Compound Name(1S,3R,4S,5R,7R)-4-hydroxyadamantan-2-one
PubChem CID98044026
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1S,3R,4S,5R,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-ZEBDFXRSSA-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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Related Compounds

(1R,3S,4S,5S,7R)-4-hydroxyadamantan-2-one
CID 15561422
(1S,2S,3R,5R,7S)-4-methylideneadamantan-2-ol
CID 101350976
(1R,3S,4S,5R,7S)-4-iodoadamantan-2-one
CID 98536749
(1R,2R,3R,5S,7S)-4-oxoadamantane-2-carboxylic acid
CID 11859729
(1S,2R,3R,5S,7R)-4-oxoadamantane-2-carboxylic acid
CID 99935696
4-(hydroxymethyl)adamantan-2-one
CID 578149
(1S,2S,3S,5S,7S)-4-hydroxyiminoadamantan-2-ol
CID 129437844
(4-oxo-2-adamantyl) thiocyanate
CID 578147
(1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one
CID 102193498
(4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate
CID 89187047
4-hydroxy-5-methyladamantan-2-one
CID 14418188
(1S,5S)-adamantane-2,4-dione
CID 98117428

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R,7R)-4-hydroxyadamantan-2-one?
The IUPAC name of (1S,3R,4S,5R,7R)-4-hydroxyadamantan-2-one (CID 98044026) is (1S,3R,4S,5R,7R)-4-hydroxyadamantan-2-one.
What is the SMILES notation for (1S,3R,4S,5R,7R)-4-hydroxyadamantan-2-one?
The canonical SMILES for (1S,3R,4S,5R,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 (1S,3R,4S,5R,7R)-4-hydroxyadamantan-2-one?
The InChIKey is MDHZLHGRJCMNLA-ZEBDFXRSSA-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 (1S,3R,4S,5R,7R)-4-hydroxyadamantan-2-one?
(1S,3R,4S,5R,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 (1S,3R,4S,5R,7R)-4-hydroxyadamantan-2-one is sourced from PubChem (CID 98044026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).