(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

C15H23FO2 — CID 46218278

IUPAC(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(F)C(=O)O
InChIInChI=1S/C15H23FO2/c1-10-6-7-11-13(2,3)8-5-9-14(11,4)15(10,16)12(17)18/h11H,1,5-9H2,2-4H3,(H,17,18)/t11-,14-,15-/m0/s1
InChIKeyPWTKFVVPSBTZKP-CQDKDKBSSA-N
MW254.34 g/mol
LogP3.96
Rot. Bonds1

About (1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (PubChem CID 46218278) has the molecular formula C15H23FO2 and a molecular weight of 254.34 g/mol. Its IUPAC name is (1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID46218278
Molecular FormulaC15H23FO2
Molecular Weight254.34 g/mol
Exact Mass254.17
IUPAC Name(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(F)C(=O)O
InChIInChI=1S/C15H23FO2/c1-10-6-7-11-13(2,3)8-5-9-14(11,4)15(10,16)12(17)18/h11H,1,5-9H2,2-4H3,(H,17,18)/t11-,14-,15-/m0/s1
InChIKeyPWTKFVVPSBTZKP-CQDKDKBSSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.96
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

Pimaric Acid
CID 220338
(-)-Sandaracopimaric acid
CID 221580
Costic acid
CID 6451579
Dihydroabietic acid
CID 227277
(1R,4As,4Br,7R,10As)-7-Ethenyl-1,4A,7-Trimethyl-3,4,4B,5,6,9,10,10A-Octahydro-2H-Phenanthrene-1-Carboxylic Acid
CID 10086296
2-(4a-Methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 12304100
(1S,4AR,10AR)-7-Ethenyl-1,4A,7-trimethyl-3,4,4B,5,6,9,10,10A-octahydro-2H-phenanthrene-1-carboxylic acid
CID 45783058
Imbricatolic Acid
CID 70688370
(1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 5316148
Pimar-8(14)-en-18-oic acid
CID 220339
Auricularic acid
CID 365764
Pinifolic acid methyl ester
CID 578152

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (CID 46218278) is (1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(F)C(=O)O.
What is the InChIKey of (1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is PWTKFVVPSBTZKP-CQDKDKBSSA-N. The full InChI is InChI=1S/C15H23FO2/c1-10-6-7-11-13(2,3)8-5-9-14(11,4)15(10,16)12(17)18/h11H,1,5-9H2,2-4H3,(H,17,18)/t11-,14-,15-/m0/s1.
What are the key properties of (1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 254.34 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 46218278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).