(8aR,9S)-9-methyl-8aH-anthracene-9-carboxylic acid

C16H14O2 — CID 124639726

IUPAC(8aR,9S)-9-methyl-8aH-anthracene-9-carboxylic acid
SMILESC[C@@]1(C(=O)O)c2ccccc2C=C2C=CC=C[C@H]21
InChIInChI=1S/C16H14O2/c1-16(15(17)18)13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)16/h2-10,13H,1H3,(H,17,18)/t13-,16+/m1/s1
InChIKeyOHDFOAKIIZFPRA-CJNGLKHVSA-N
MW238.29 g/mol
LogP3.17
Rot. Bonds1

About (8aR,9S)-9-methyl-8aH-anthracene-9-carboxylic acid

(8aR,9S)-9-methyl-8aH-anthracene-9-carboxylic acid (PubChem CID 124639726) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is (8aR,9S)-9-methyl-8aH-anthracene-9-carboxylic acid.

Molecular Properties

Compound Name(8aR,9S)-9-methyl-8aH-anthracene-9-carboxylic acid
PubChem CID124639726
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name(8aR,9S)-9-methyl-8aH-anthracene-9-carboxylic acid
SMILESC[C@@]1(C(=O)O)c2ccccc2C=C2C=CC=C[C@H]21
InChIInChI=1S/C16H14O2/c1-16(15(17)18)13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)16/h2-10,13H,1H3,(H,17,18)/t13-,16+/m1/s1
InChIKeyOHDFOAKIIZFPRA-CJNGLKHVSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (8aR,9S)-9-methyl-8aH-anthracene-9-carboxylic acid?
The IUPAC name of (8aR,9S)-9-methyl-8aH-anthracene-9-carboxylic acid (CID 124639726) is (8aR,9S)-9-methyl-8aH-anthracene-9-carboxylic acid.
What is the SMILES notation for (8aR,9S)-9-methyl-8aH-anthracene-9-carboxylic acid?
The canonical SMILES for (8aR,9S)-9-methyl-8aH-anthracene-9-carboxylic acid is C[C@@]1(C(=O)O)c2ccccc2C=C2C=CC=C[C@H]21.
What is the InChIKey of (8aR,9S)-9-methyl-8aH-anthracene-9-carboxylic acid?
The InChIKey is OHDFOAKIIZFPRA-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H14O2/c1-16(15(17)18)13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)16/h2-10,13H,1H3,(H,17,18)/t13-,16+/m1/s1.
What are the key properties of (8aR,9S)-9-methyl-8aH-anthracene-9-carboxylic acid?
(8aR,9S)-9-methyl-8aH-anthracene-9-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,9S)-9-methyl-8aH-anthracene-9-carboxylic acid is sourced from PubChem (CID 124639726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).