(5S,7R)-3-methoxyadamantane-1-carboxylic acid

C12H18O3 — CID 94844048

IUPAC(5S,7R)-3-methoxyadamantane-1-carboxylic acid
SMILESCOC12C[C@H]3C[C@@H](C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C12H18O3/c1-15-12-5-8-2-9(6-12)4-11(3-8,7-12)10(13)14/h8-9H,2-7H2,1H3,(H,13,14)/t8-,9+,11?,12?
InChIKeyLIBKGLXSYYLLBX-LRSDLPTKSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds2

About (5S,7R)-3-methoxyadamantane-1-carboxylic acid

(5S,7R)-3-methoxyadamantane-1-carboxylic acid (PubChem CID 94844048) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (5S,7R)-3-methoxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5S,7R)-3-methoxyadamantane-1-carboxylic acid
PubChem CID94844048
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(5S,7R)-3-methoxyadamantane-1-carboxylic acid
SMILESCOC12C[C@H]3C[C@@H](C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C12H18O3/c1-15-12-5-8-2-9(6-12)4-11(3-8,7-12)10(13)14/h8-9H,2-7H2,1H3,(H,13,14)/t8-,9+,11?,12?
InChIKeyLIBKGLXSYYLLBX-LRSDLPTKSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
4-methoxyadamantane-1-carboxylic acid
CID 12598764
(5R,7R)-3-chloroadamantane-1-carboxylic acid
CID 6361268
(5R,7R)-3-acetyloxyadamantane-1-carboxylate
CID 23308485
3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
CID 121355082
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
(3-methoxy-1-adamantyl)methyl acetate
CID 118908215
(5R,7R)-3-[[(5R,7R)-3-carboxy-1-adamantyl]-chlorophosphoryl]adamantane-1-carboxylic acid
CID 98392358
acetic acid;adamantane-1-carboxylic acid
CID 67530595
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
1-methoxyadamantane
CID 584854

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-methoxyadamantane-1-carboxylic acid?
The IUPAC name of (5S,7R)-3-methoxyadamantane-1-carboxylic acid (CID 94844048) is (5S,7R)-3-methoxyadamantane-1-carboxylic acid.
What is the SMILES notation for (5S,7R)-3-methoxyadamantane-1-carboxylic acid?
The canonical SMILES for (5S,7R)-3-methoxyadamantane-1-carboxylic acid is COC12C[C@H]3C[C@@H](C1)CC(C(=O)O)(C3)C2.
What is the InChIKey of (5S,7R)-3-methoxyadamantane-1-carboxylic acid?
The InChIKey is LIBKGLXSYYLLBX-LRSDLPTKSA-N. The full InChI is InChI=1S/C12H18O3/c1-15-12-5-8-2-9(6-12)4-11(3-8,7-12)10(13)14/h8-9H,2-7H2,1H3,(H,13,14)/t8-,9+,11?,12?.
What are the key properties of (5S,7R)-3-methoxyadamantane-1-carboxylic acid?
(5S,7R)-3-methoxyadamantane-1-carboxylic acid has a molecular weight of 210.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-methoxyadamantane-1-carboxylic acid is sourced from PubChem (CID 94844048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).