(4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid

C16H18O2 — CID 125492833

IUPAC(4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid
SMILESC[C@@H]1C[C@H]2CC=CC[C@@]2(C(=O)O)c2ccccc21
InChIInChI=1S/C16H18O2/c1-11-10-12-6-4-5-9-16(12,15(17)18)14-8-3-2-7-13(11)14/h2-5,7-8,11-12H,6,9-10H2,1H3,(H,17,18)/t11-,12-,16+/m1/s1
InChIKeyMMWQBKQRAOSCFA-HSMVNMDESA-N
MW242.32 g/mol
LogP3.48
Rot. Bonds1

About (4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid

(4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid (PubChem CID 125492833) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid
PubChem CID125492833
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid
SMILESC[C@@H]1C[C@H]2CC=CC[C@@]2(C(=O)O)c2ccccc21
InChIInChI=1S/C16H18O2/c1-11-10-12-6-4-5-9-16(12,15(17)18)14-8-3-2-7-13(11)14/h2-5,7-8,11-12H,6,9-10H2,1H3,(H,17,18)/t11-,12-,16+/m1/s1
InChIKeyMMWQBKQRAOSCFA-HSMVNMDESA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aS,9R,10aS)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid
CID 125492834
N,9-dimethyl-4,9,10,10a-tetrahydro-1H-phenanthren-4a-amine
CID 19801134
1-methoxy-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 116769560
(4aR,9S,10aS)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-4a,9-dicarboxylic acid
CID 56983279
2-methyl-1-(2-methylphenyl)cyclopropane-1-carboxylic acid
CID 83483787
4-(3,5-dimethylcyclohexyl)-2,3-dihydrochromene-4-carboxylic acid
CID 79423250
(3S)-1,3-dimethyl-2,3-dihydro-1H-indene
CID 143951833
2-(1-hydroxy-4-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetic acid
CID 115420224
1,1,3,3-tetramethyl-2H-indene-2-carbonyl chloride
CID 101271421
2-[1-(dimethylamino)-4-methyl-3,4-dihydro-2H-naphthalen-1-yl]acetic acid
CID 115420429
1,2-bis(2-methoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 174941478
4,9,10,10a-tetrahydro-1H-phenanthren-4a-yl(ethyl)carbamic acid
CID 19107071

Frequently Asked Questions

What is the IUPAC name of (4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid?
The IUPAC name of (4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid (CID 125492833) is (4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid.
What is the SMILES notation for (4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid?
The canonical SMILES for (4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid is C[C@@H]1C[C@H]2CC=CC[C@@]2(C(=O)O)c2ccccc21.
What is the InChIKey of (4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid?
The InChIKey is MMWQBKQRAOSCFA-HSMVNMDESA-N. The full InChI is InChI=1S/C16H18O2/c1-11-10-12-6-4-5-9-16(12,15(17)18)14-8-3-2-7-13(11)14/h2-5,7-8,11-12H,6,9-10H2,1H3,(H,17,18)/t11-,12-,16+/m1/s1.
What are the key properties of (4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid?
(4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9R,10aR)-9-methyl-4,9,10,10a-tetrahydro-1H-phenanthrene-4a-carboxylic acid is sourced from PubChem (CID 125492833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).