(1S)-1,3-dimethyl-5-propan-2-yladamantane;(1R,2S,5R)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;1-fluoro-4-propan-2-yladamantane;2-fluoro-6-propan-2-yladamantane;2-propan-2-yladamantane;4-propan-2-yladamantan-1-ol;6-propan-2-yladamantan-2-ol;(2R)-2-propan-2-ylbicyclo[2.2.1]heptane;9-propan-2-ylbicyclo[3.3.1]nonane;1,3,5-trimethyl-7-propan-2-yladamantane;(1R,2R,3S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;(1S,2R,3R,5S)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;1,3,3-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane;tris(1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane)

C220H390F2O2 — CID 161415400

About (1S)-1,3-dimethyl-5-propan-2-yladamantane;(1R,2S,5R)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;1-fluoro-4-propan-2-yladamantane;2-fluoro-6-propan-2-yladamantane;2-propan-2-yladamantane;4-propan-2-yladamantan-1-ol;6-propan-2-yladamantan-2-ol;(2R)-2-propan-2-ylbicyclo[2.2.1]heptane;9-propan-2-ylbicyclo[3.3.1]nonane;1,3,5-trimethyl-7-propan-2-yladamantane;(1R,2R,3S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;(1S,2R,3R,5S)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;1,3,3-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane;tris(1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane)

(1S)-1,3-dimethyl-5-propan-2-yladamantane;(1R,2S,5R)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;1-fluoro-4-propan-2-yladamantane;2-fluoro-6-propan-2-yladamantane;2-propan-2-yladamantane;4-propan-2-yladamantan-1-ol;6-propan-2-yladamantan-2-ol;(2R)-2-propan-2-ylbicyclo[2.2.1]heptane;9-propan-2-ylbicyclo[3.3.1]nonane;1,3,5-trimethyl-7-propan-2-yladamantane;(1R,2R,3S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;(1S,2R,3R,5S)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;1,3,3-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane;tris(1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane) (PubChem CID 161415400) has the molecular formula C220H390F2O2 and a molecular weight of 3105.53 g/mol. Its IUPAC name is (1S)-1,3-dimethyl-5-propan-2-yladamantane;(1R,2S,5R)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;1-fluoro-4-propan-2-yladamantane;2-fluoro-6-propan-2-yladamantane;2-propan-2-yladamantane;4-propan-2-yladamantan-1-ol;6-propan-2-yladamantan-2-ol;(2R)-2-propan-2-ylbicyclo[2.2.1]heptane;9-propan-2-ylbicyclo[3.3.1]nonane;1,3,5-trimethyl-7-propan-2-yladamantane;(1R,2R,3S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;(1S,2R,3R,5S)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;1,3,3-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane;tris(1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane).

Molecular Properties

• Compound Name: (1S)-1,3-dimethyl-5-propan-2-yladamantane;(1R,2S,5R)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;1-fluoro-4-propan-2-yladamantane;2-fluoro-6-propan-2-yladamantane;2-propan-2-yladamantane;4-propan-2-yladamantan-1-ol;6-propan-2-yladamantan-2-ol;(2R)-2-propan-2-ylbicyclo[2.2.1]heptane;9-propan-2-ylbicyclo[3.3.1]nonane;1,3,5-trimethyl-7-propan-2-yladamantane;(1R,2R,3S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;(1S,2R,3R,5S)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;1,3,3-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane;tris(1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane)
• PubChem CID: 161415400
• Molecular Formula: C220H390F2O2
• Molecular Weight: 3105.53 g/mol
• Exact Mass: 3103.04
• IUPAC Name: (1S)-1,3-dimethyl-5-propan-2-yladamantane;(1R,2S,5R)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;1-fluoro-4-propan-2-yladamantane;2-fluoro-6-propan-2-yladamantane;2-propan-2-yladamantane;4-propan-2-yladamantan-1-ol;6-propan-2-yladamantan-2-ol;(2R)-2-propan-2-ylbicyclo[2.2.1]heptane;9-propan-2-ylbicyclo[3.3.1]nonane;1,3,5-trimethyl-7-propan-2-yladamantane;(1R,2R,3S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;(1S,2R,3R,5S)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;1,3,3-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane;tris(1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane)
• SMILES: CC(C)C12CC3(C)CC(C)(CC(C)(C3)C1)C2.CC(C)C12CC3CC(C)(C1)C[C@](C)(C3)C2.CC(C)C1C2(C)CCC(C2)C1(C)C.CC(C)C1C2CC3CC(C2)CC1C3.CC(C)C1C2CC3CC1CC(C2)C3F.CC(C)C1C2CC3CC1CC(C2)C3O.CC(C)C1C2CC3CC1CC(F)(C3)C2.CC(C)C1C2CC3CC1CC(O)(C3)C2.CC(C)C1C2CCCC1CCC2.CC(C)C1CC2CCC1(C)C2(C)C.CC(C)C1CC2CCC1(C)C2(C)C.CC(C)C1CC2CCC1(C)C2(C)C.CC(C)C1CCC2CC1C2(C)C.CC(C)[C@@H]1CC[C@@H]2C[C@H]1C2(C)C.CC(C)[C@@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C.CC(C)[C@H]1CC2CCC1C2.CC(C)[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
• InChI: InChI=1S/C16H28.C15H26.2C13H21F.2C13H22O.C13H22.6C13H24.3C12H22.C10H18/c1-12(2)16-9-13(3)6-14(4,10-16)8-15(5,7-13)11-16;1-11(2)15-7-12-5-13(3,9-15)8-14(4,6-12)10-15;1-8(2)12-10-3-9-4-11(12)7-13(14,5-9)6-10;1-7(2)12-8-3-10-5-9(12)6-11(4-8)13(10)14;1-8(2)12-10-3-9-4-11(12)7-13(14,5-9)6-10;1-7(2)12-8-3-10-5-9(12)6-11(4-8)13(10)14;1-8(2)13-11-4-9-3-10(6-11)7-12(13)5-9;2*1-8(2)11-6-10-7-12(9(11)3)13(10,4)5;1-9(2)11-12(3,4)10-6-7-13(11,5)8-10;3*1-9(2)11-8-10-6-7-13(11,5)12(10,3)4;2*1-8(2)10-6-5-9-7-11(10)12(9,3)4;1-9(2)12-10-5-3-6-11(12)8-4-7-10;1-7(2)10-6-8-3-4-9(10)5-8/h12H,6-11H2,1-5H3;11-12H,5-10H2,1-4H3;8-12H,3-7H2,1-2H3;7-13H,3-6H2,1-2H3;8-12,14H,3-7H2,1-2H3;7-14H,3-6H2,1-2H3;8-13H,3-7H2,1-2H3;2*8-12H,6-7H2,1-5H3;4*9-11H,6-8H2,1-5H3;2*8-11H,5-7H2,1-4H3;9-12H,3-8H2,1-2H3;7-10H,3-6H2,1-2H3/t;12?,13-,14?,15?;;;;;;9-,10+,11-,12+;9-,10-,11+,12-;;;;;9-,10+,11-;;;8?,9?,10-/m.0.....11....1..1/s1
• InChIKey: VWADPNKWECOSBY-MMRCCHRZSA-N
• XLogP: 65.07
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3105.53
LogP ≤ 5	65.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S)-1,3-dimethyl-5-propan-2-yladamantane;(1R,2S,5R)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;1-fluoro-4-propan-2-yladamantane;2-fluoro-6-propan-2-yladamantane;2-propan-2-yladamantane;4-propan-2-yladamantan-1-ol;6-propan-2-yladamantan-2-ol;(2R)-2-propan-2-ylbicyclo[2.2.1]heptane;9-propan-2-ylbicyclo[3.3.1]nonane;1,3,5-trimethyl-7-propan-2-yladamantane;(1R,2R,3S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;(1S,2R,3R,5S)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;1,3,3-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane;tris(1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane)?

The IUPAC name of (1S)-1,3-dimethyl-5-propan-2-yladamantane;(1R,2S,5R)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;1-fluoro-4-propan-2-yladamantane;2-fluoro-6-propan-2-yladamantane;2-propan-2-yladamantane;4-propan-2-yladamantan-1-ol;6-propan-2-yladamantan-2-ol;(2R)-2-propan-2-ylbicyclo[2.2.1]heptane;9-propan-2-ylbicyclo[3.3.1]nonane;1,3,5-trimethyl-7-propan-2-yladamantane;(1R,2R,3S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;(1S,2R,3R,5S)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;1,3,3-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane;tris(1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane) (CID 161415400) is (1S)-1,3-dimethyl-5-propan-2-yladamantane;(1R,2S,5R)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;1-fluoro-4-propan-2-yladamantane;2-fluoro-6-propan-2-yladamantane;2-propan-2-yladamantane;4-propan-2-yladamantan-1-ol;6-propan-2-yladamantan-2-ol;(2R)-2-propan-2-ylbicyclo[2.2.1]heptane;9-propan-2-ylbicyclo[3.3.1]nonane;1,3,5-trimethyl-7-propan-2-yladamantane;(1R,2R,3S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;(1S,2R,3R,5S)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;1,3,3-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane;tris(1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane).

What is the SMILES notation for (1S)-1,3-dimethyl-5-propan-2-yladamantane;(1R,2S,5R)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;1-fluoro-4-propan-2-yladamantane;2-fluoro-6-propan-2-yladamantane;2-propan-2-yladamantane;4-propan-2-yladamantan-1-ol;6-propan-2-yladamantan-2-ol;(2R)-2-propan-2-ylbicyclo[2.2.1]heptane;9-propan-2-ylbicyclo[3.3.1]nonane;1,3,5-trimethyl-7-propan-2-yladamantane;(1R,2R,3S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;(1S,2R,3R,5S)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;1,3,3-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane;tris(1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane)?

The canonical SMILES for (1S)-1,3-dimethyl-5-propan-2-yladamantane;(1R,2S,5R)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;1-fluoro-4-propan-2-yladamantane;2-fluoro-6-propan-2-yladamantane;2-propan-2-yladamantane;4-propan-2-yladamantan-1-ol;6-propan-2-yladamantan-2-ol;(2R)-2-propan-2-ylbicyclo[2.2.1]heptane;9-propan-2-ylbicyclo[3.3.1]nonane;1,3,5-trimethyl-7-propan-2-yladamantane;(1R,2R,3S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;(1S,2R,3R,5S)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;1,3,3-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane;tris(1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane) is CC(C)C12CC3(C)CC(C)(CC(C)(C3)C1)C2.CC(C)C12CC3CC(C)(C1)C[C@](C)(C3)C2.CC(C)C1C2(C)CCC(C2)C1(C)C.CC(C)C1C2CC3CC(C2)CC1C3.CC(C)C1C2CC3CC1CC(C2)C3F.CC(C)C1C2CC3CC1CC(C2)C3O.CC(C)C1C2CC3CC1CC(F)(C3)C2.CC(C)C1C2CC3CC1CC(O)(C3)C2.CC(C)C1C2CCCC1CCC2.CC(C)C1CC2CCC1(C)C2(C)C.CC(C)C1CC2CCC1(C)C2(C)C.CC(C)C1CC2CCC1(C)C2(C)C.CC(C)C1CCC2CC1C2(C)C.CC(C)[C@@H]1CC[C@@H]2C[C@H]1C2(C)C.CC(C)[C@@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C.CC(C)[C@H]1CC2CCC1C2.CC(C)[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.

What is the InChIKey of (1S)-1,3-dimethyl-5-propan-2-yladamantane;(1R,2S,5R)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;1-fluoro-4-propan-2-yladamantane;2-fluoro-6-propan-2-yladamantane;2-propan-2-yladamantane;4-propan-2-yladamantan-1-ol;6-propan-2-yladamantan-2-ol;(2R)-2-propan-2-ylbicyclo[2.2.1]heptane;9-propan-2-ylbicyclo[3.3.1]nonane;1,3,5-trimethyl-7-propan-2-yladamantane;(1R,2R,3S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;(1S,2R,3R,5S)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;1,3,3-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane;tris(1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane)?

The InChIKey is VWADPNKWECOSBY-MMRCCHRZSA-N. The full InChI is InChI=1S/C16H28.C15H26.2C13H21F.2C13H22O.C13H22.6C13H24.3C12H22.C10H18/c1-12(2)16-9-13(3)6-14(4,10-16)8-15(5,7-13)11-16;1-11(2)15-7-12-5-13(3,9-15)8-14(4,6-12)10-15;1-8(2)12-10-3-9-4-11(12)7-13(14,5-9)6-10;1-7(2)12-8-3-10-5-9(12)6-11(4-8)13(10)14;1-8(2)12-10-3-9-4-11(12)7-13(14,5-9)6-10;1-7(2)12-8-3-10-5-9(12)6-11(4-8)13(10)14;1-8(2)13-11-4-9-3-10(6-11)7-12(13)5-9;2*1-8(2)11-6-10-7-12(9(11)3)13(10,4)5;1-9(2)11-12(3,4)10-6-7-13(11,5)8-10;3*1-9(2)11-8-10-6-7-13(11,5)12(10,3)4;2*1-8(2)10-6-5-9-7-11(10)12(9,3)4;1-9(2)12-10-5-3-6-11(12)8-4-7-10;1-7(2)10-6-8-3-4-9(10)5-8/h12H,6-11H2,1-5H3;11-12H,5-10H2,1-4H3;8-12H,3-7H2,1-2H3;7-13H,3-6H2,1-2H3;8-12,14H,3-7H2,1-2H3;7-14H,3-6H2,1-2H3;8-13H,3-7H2,1-2H3;2*8-12H,6-7H2,1-5H3;4*9-11H,6-8H2,1-5H3;2*8-11H,5-7H2,1-4H3;9-12H,3-8H2,1-2H3;7-10H,3-6H2,1-2H3/t;12?,13-,14?,15?;;;;;;9-,10+,11-,12+;9-,10-,11+,12-;;;;;9-,10+,11-;;;8?,9?,10-/m.0.....11....1..1/s1.

What are the key properties of (1S)-1,3-dimethyl-5-propan-2-yladamantane;(1R,2S,5R)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;1-fluoro-4-propan-2-yladamantane;2-fluoro-6-propan-2-yladamantane;2-propan-2-yladamantane;4-propan-2-yladamantan-1-ol;6-propan-2-yladamantan-2-ol;(2R)-2-propan-2-ylbicyclo[2.2.1]heptane;9-propan-2-ylbicyclo[3.3.1]nonane;1,3,5-trimethyl-7-propan-2-yladamantane;(1R,2R,3S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;(1S,2R,3R,5S)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;1,3,3-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane;tris(1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane)?

(1S)-1,3-dimethyl-5-propan-2-yladamantane;(1R,2S,5R)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;1-fluoro-4-propan-2-yladamantane;2-fluoro-6-propan-2-yladamantane;2-propan-2-yladamantane;4-propan-2-yladamantan-1-ol;6-propan-2-yladamantan-2-ol;(2R)-2-propan-2-ylbicyclo[2.2.1]heptane;9-propan-2-ylbicyclo[3.3.1]nonane;1,3,5-trimethyl-7-propan-2-yladamantane;(1R,2R,3S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;(1S,2R,3R,5S)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;1,3,3-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane;tris(1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane) has a molecular weight of 3105.53 g/mol, XLogP of 65.07, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1,3-dimethyl-5-propan-2-yladamantane;(1R,2S,5R)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;1-fluoro-4-propan-2-yladamantane;2-fluoro-6-propan-2-yladamantane;2-propan-2-yladamantane;4-propan-2-yladamantan-1-ol;6-propan-2-yladamantan-2-ol;(2R)-2-propan-2-ylbicyclo[2.2.1]heptane;9-propan-2-ylbicyclo[3.3.1]nonane;1,3,5-trimethyl-7-propan-2-yladamantane;(1R,2R,3S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;(1S,2R,3R,5S)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane;1,3,3-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane;tris(1,7,7-trimethyl-2-propan-2-ylbicyclo[2.2.1]heptane) is sourced from PubChem (CID 161415400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).