(3R,5S)-4-hydroxyadamantane-1-carboxylate

C11H15O3- — CID 11860563

IUPAC(3R,5S)-4-hydroxyadamantane-1-carboxylate
SMILESO=C([O-])C12CC3C[C@H](C1)C(O)[C@@H](C3)C2
InChIInChI=1S/C11H16O3/c12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-9,12H,1-5H2,(H,13,14)/p-1/t6?,7-,8+,9?,11?
InChIKeyDFNDMKWFBDOGMU-BFRHRWFQSA-M
MW195.24 g/mol
LogP-0.08
Rot. Bonds1

About (3R,5S)-4-hydroxyadamantane-1-carboxylate

(3R,5S)-4-hydroxyadamantane-1-carboxylate (PubChem CID 11860563) has the molecular formula C11H15O3- and a molecular weight of 195.24 g/mol. Its IUPAC name is (3R,5S)-4-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(3R,5S)-4-hydroxyadamantane-1-carboxylate
PubChem CID11860563
Molecular FormulaC11H15O3-
Molecular Weight195.24 g/mol
Exact Mass195.10
IUPAC Name(3R,5S)-4-hydroxyadamantane-1-carboxylate
SMILESO=C([O-])C12CC3C[C@H](C1)C(O)[C@@H](C3)C2
InChIInChI=1S/C11H16O3/c12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-9,12H,1-5H2,(H,13,14)/p-1/t6?,7-,8+,9?,11?
InChIKeyDFNDMKWFBDOGMU-BFRHRWFQSA-M
XLogP-0.08
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-hydroxyadamantane-1-carboxylate?
The IUPAC name of (3R,5S)-4-hydroxyadamantane-1-carboxylate (CID 11860563) is (3R,5S)-4-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for (3R,5S)-4-hydroxyadamantane-1-carboxylate?
The canonical SMILES for (3R,5S)-4-hydroxyadamantane-1-carboxylate is O=C([O-])C12CC3C[C@H](C1)C(O)[C@@H](C3)C2.
What is the InChIKey of (3R,5S)-4-hydroxyadamantane-1-carboxylate?
The InChIKey is DFNDMKWFBDOGMU-BFRHRWFQSA-M. The full InChI is InChI=1S/C11H16O3/c12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-9,12H,1-5H2,(H,13,14)/p-1/t6?,7-,8+,9?,11?.
What are the key properties of (3R,5S)-4-hydroxyadamantane-1-carboxylate?
(3R,5S)-4-hydroxyadamantane-1-carboxylate has a molecular weight of 195.24 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 11860563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).