(1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;1-phenylethanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate);[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate

C104H170O12 — CID 160695783

About (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;1-phenylethanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate);[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate

(1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;1-phenylethanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate);[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate (PubChem CID 160695783) has the molecular formula C104H170O12 and a molecular weight of 1612.49 g/mol. Its IUPAC name is (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;1-phenylethanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate);[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate.

Molecular Properties

• Compound Name: (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;1-phenylethanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate);[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate
• PubChem CID: 160695783
• Molecular Formula: C104H170O12
• Molecular Weight: 1612.49 g/mol
• Exact Mass: 1611.27
• IUPAC Name: (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;1-phenylethanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate);[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate
• SMILES: C=C1C2CCC(C2)C1(C)C.C=C1[C@H]2CC[C@H](C2)C1(C)C.CC(=O)OC1CC2CCC1(C)C2(C)C.CC(=O)OC1CC2CCC1(C)C2(C)C.CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.CC(C)CC(=O)OC1CC2CCC1(C)C2(C)C.CC(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.CC(O)c1ccccc1.CC12CCC(CC1=O)C2(C)C
• InChI: InChI=1S/2C15H26O2.3C12H20O2.C10H16O.2C10H16.C8H10O/c2*1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4;3*1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3;1-9(2)7-4-5-10(9,3)8(11)6-7;2*1-7-8-4-5-9(6-8)10(7,2)3;1-7(9)8-5-3-2-4-6-8/h2*10-12H,6-9H2,1-5H3;3*9-10H,5-7H2,1-4H3;7H,4-6H2,1-3H3;2*8-9H,1,4-6H2,2-3H3;2-7,9H,1H3/t11-,12+,15+;;9-,10-,12+;;;;8-,9+;;/m0.0...0../s1
• InChIKey: RPZCBVXWDQQSKY-VSJLLNPWSA-N
• XLogP: 26.01
• TPSA: 168.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.49
LogP ≤ 5	26.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;1-phenylethanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate);[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate?

The IUPAC name of (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;1-phenylethanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate);[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate (CID 160695783) is (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;1-phenylethanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate);[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate.

What is the SMILES notation for (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;1-phenylethanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate);[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate?

The canonical SMILES for (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;1-phenylethanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate);[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate is C=C1C2CCC(C2)C1(C)C.C=C1[C@H]2CC[C@H](C2)C1(C)C.CC(=O)OC1CC2CCC1(C)C2(C)C.CC(=O)OC1CC2CCC1(C)C2(C)C.CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.CC(C)CC(=O)OC1CC2CCC1(C)C2(C)C.CC(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.CC(O)c1ccccc1.CC12CCC(CC1=O)C2(C)C.

What is the InChIKey of (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;1-phenylethanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate);[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate?

The InChIKey is RPZCBVXWDQQSKY-VSJLLNPWSA-N. The full InChI is InChI=1S/2C15H26O2.3C12H20O2.C10H16O.2C10H16.C8H10O/c2*1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4;3*1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3;1-9(2)7-4-5-10(9,3)8(11)6-7;2*1-7-8-4-5-9(6-8)10(7,2)3;1-7(9)8-5-3-2-4-6-8/h2*10-12H,6-9H2,1-5H3;3*9-10H,5-7H2,1-4H3;7H,4-6H2,1-3H3;2*8-9H,1,4-6H2,2-3H3;2-7,9H,1H3/t11-,12+,15+;;9-,10-,12+;;;;8-,9+;;/m0.0...0../s1.

What are the key properties of (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;1-phenylethanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate);[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate?

(1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;1-phenylethanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate);[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate has a molecular weight of 1612.49 g/mol, XLogP of 26.01, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;1-phenylethanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate;bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate);[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate is sourced from PubChem (CID 160695783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).