(1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid

C11H16O3 — CID 100872241

IUPAC(1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@H]3C[C@@H](C2)[C@H](O)[C@H]1C3
InChIInChI=1S/C11H16O3/c12-10-7-2-5-1-6(4-7)9(11(13)14)8(10)3-5/h5-10,12H,1-4H2,(H,13,14)/t5-,6-,7-,8-,9+,10-/m0/s1
InChIKeyBTKTYXAETPGDIU-UCKHGQTESA-N
MW196.25 g/mol
LogP1.11
Rot. Bonds1

About (1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid

(1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid (PubChem CID 100872241) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid
PubChem CID100872241
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@H]3C[C@@H](C2)[C@H](O)[C@H]1C3
InChIInChI=1S/C11H16O3/c12-10-7-2-5-1-6(4-7)9(11(13)14)8(10)3-5/h5-10,12H,1-4H2,(H,13,14)/t5-,6-,7-,8-,9+,10-/m0/s1
InChIKeyBTKTYXAETPGDIU-UCKHGQTESA-N
XLogP1.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid
CID 130934818
(1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid
CID 131034566
4-hydroxybicyclo[1.1.1]pentane-2-carboxylic acid
CID 171036181
4-methyladamantan-2-ol
CID 590471
1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone
CID 129429042
(1S,3R,6R)-tricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 55300462
(2R,4S)-4-trimethylsilyladamantan-2-ol
CID 13131354
(2R,4S)-4-trimethylstannyladamantan-2-ol
CID 13131422
(1R,2R,3S,4S,5S)-5-hydroxybicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 98523903
(1R,2R,3S,4R,5R)-5-hydroxybicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 130754555
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
1,2-bis(2-adamantyl)ethane-1,2-dione
CID 101080839

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid (CID 100872241) is (1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2C[C@H]3C[C@@H](C2)[C@H](O)[C@H]1C3.
What is the InChIKey of (1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid?
The InChIKey is BTKTYXAETPGDIU-UCKHGQTESA-N. The full InChI is InChI=1S/C11H16O3/c12-10-7-2-5-1-6(4-7)9(11(13)14)8(10)3-5/h5-10,12H,1-4H2,(H,13,14)/t5-,6-,7-,8-,9+,10-/m0/s1.
What are the key properties of (1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid?
(1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid is sourced from PubChem (CID 100872241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).