(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride

C15H25ClO — CID 11499851

IUPAC(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride
SMILESC[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)Cl
InChIInChI=1S/C15H25ClO/c1-10-6-7-11-14(2,3)8-5-9-15(11,4)12(10)13(16)17/h10-12H,5-9H2,1-4H3/t10-,11-,12+,15-/m0/s1
InChIKeyBJWVSQVBEKAHJF-OHTBPHCPSA-N
MW256.82 g/mol
LogP4.63
Rot. Bonds1

About (1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride

(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride (PubChem CID 11499851) has the molecular formula C15H25ClO and a molecular weight of 256.82 g/mol. Its IUPAC name is (1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride.

Molecular Properties

Compound Name(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride
PubChem CID11499851
Molecular FormulaC15H25ClO
Molecular Weight256.82 g/mol
Exact Mass256.16
IUPAC Name(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride
SMILESC[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)Cl
InChIInChI=1S/C15H25ClO/c1-10-6-7-11-14(2,3)8-5-9-15(11,4)12(10)13(16)17/h10-12H,5-9H2,1-4H3/t10-,11-,12+,15-/m0/s1
InChIKeyBJWVSQVBEKAHJF-OHTBPHCPSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.82
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride with MolForge

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Related Compounds

Octahydro-1,6-methanonaphthalene-1(2H)-carbonyl chloride
CID 13662662
Cyclohexanecarbonyl chloride, 5-methyl-2-(1-methylethyl)-
CID 13734319
Decahydronaphthalene-2-carbonyl chloride
CID 81877610
(1R,2S,5R)-2-isopropyl-5-methylcyclohexanecarbonyl chloride
CID 3084750
4-Tert-butylcyclohexanecarbonyl chloride
CID 2757269
Pinanoic acid chloride
CID 129797253
4,4-Difluoro-2,2,3,3,5,5,6,6-octamethylcyclohexane-1-carbonyl chloride
CID 58329485
2,2,6-Trimethylcyclohexane-1-carbonyl chloride
CID 12729287
2,2,6,6-Tetramethylcyclohexane-1-carbonyl chloride
CID 12729288
2-Cyclohexyl-3,3-dimethylbutanoyl chloride
CID 12772264
2,6-Ditert-butylcyclohexane-1-carbonyl chloride
CID 12772266
2,4,6-Tritert-butylcyclohexane-1-carbonyl chloride
CID 12772267

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride?
The IUPAC name of (1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride (CID 11499851) is (1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride.
What is the SMILES notation for (1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride?
The canonical SMILES for (1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride is C[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)Cl.
What is the InChIKey of (1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride?
The InChIKey is BJWVSQVBEKAHJF-OHTBPHCPSA-N. The full InChI is InChI=1S/C15H25ClO/c1-10-6-7-11-14(2,3)8-5-9-15(11,4)12(10)13(16)17/h10-12H,5-9H2,1-4H3/t10-,11-,12+,15-/m0/s1.
What are the key properties of (1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride?
(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride has a molecular weight of 256.82 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbonyl chloride is sourced from PubChem (CID 11499851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).