(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

C12H18O2 — CID 10965406

IUPAC(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
SMILESC[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1C(=O)O
InChIInChI=1S/C12H18O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h6-11H,2-5H2,1H3,(H,13,14)/t8-,9+,10-,11-/m1/s1
InChIKeyNPRCTUCQWPCHRN-LMLFDSFASA-N
MW194.27 g/mol
LogP2.70
Rot. Bonds1

About (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid (PubChem CID 10965406) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
PubChem CID10965406
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
SMILESC[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1C(=O)O
InChIInChI=1S/C12H18O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h6-11H,2-5H2,1H3,(H,13,14)/t8-,9+,10-,11-/m1/s1
InChIKeyNPRCTUCQWPCHRN-LMLFDSFASA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.70
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

methyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate
CID 101385567
[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-imidazol-1-ylmethanone
CID 10890155
(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
CID 11629689
(6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid
CID 89078018
(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
CID 89358150
1-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethanone
CID 11564707
2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid
CID 12609373
(3R,4S,7R,10R)-3-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-10-hydroxy-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione
CID 11631836
(1R,6R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-6-phenylsulfanyl-1,2,3,7-tetrahydropyrrolizine-1-carboxylic acid
CID 71507241
(1R,8S)-6-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 101399341
3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione
CID 10643188
(1R,8S)-6-[(2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 59990890

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid?
The IUPAC name of (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid (CID 10965406) is (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid is C[C@@H]1C=C[C@@H]2CCCC[C@H]2[C@@H]1C(=O)O.
What is the InChIKey of (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid?
The InChIKey is NPRCTUCQWPCHRN-LMLFDSFASA-N. The full InChI is InChI=1S/C12H18O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h6-11H,2-5H2,1H3,(H,13,14)/t8-,9+,10-,11-/m1/s1.
What are the key properties of (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid?
(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid has a molecular weight of 194.27 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 10965406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).