[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;methane

C48H74O7 — CID 160960065

About [(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;methane

[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;methane (PubChem CID 160960065) has the molecular formula C48H74O7 and a molecular weight of 763.11 g/mol. Its IUPAC name is [(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;methane.

Molecular Properties

• Compound Name: [(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;methane
• PubChem CID: 160960065
• Molecular Formula: C48H74O7
• Molecular Weight: 763.11 g/mol
• Exact Mass: 762.54
• IUPAC Name: [(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;methane
• SMILES: C.C.COc1cc(OC)cc(C(=O)[C@H]2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C)c1.COc1cc(OC)cc(C(=O)[C@H]2[C@@H](C)[C@H](O)C[C@H]3C(C)(C)CCC[C@]23C)c1
• InChI: InChI=1S/C23H34O4.C23H32O3.2CH4/c1-14-18(24)13-19-22(2,3)8-7-9-23(19,4)20(14)21(25)15-10-16(26-5)12-17(11-15)27-6;1-15-8-9-19-22(2,3)10-7-11-23(19,4)20(15)21(24)16-12-17(25-5)14-18(13-16)26-6;;/h10-12,14,18-20,24H,7-9,13H2,1-6H3;8,12-14,19-20H,7,9-11H2,1-6H3;2*1H4/t14-,18+,19-,20+,23-;19-,20+,23-;;/m00../s1
• InChIKey: SWWZHIGMGUUESP-HCWOPWDWSA-N
• XLogP: 11.69
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.11
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;methane?

The IUPAC name of [(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;methane (CID 160960065) is [(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;methane.

What is the SMILES notation for [(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;methane?

The canonical SMILES for [(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;methane is C.C.COc1cc(OC)cc(C(=O)[C@H]2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C)c1.COc1cc(OC)cc(C(=O)[C@H]2[C@@H](C)[C@H](O)C[C@H]3C(C)(C)CCC[C@]23C)c1.

What is the InChIKey of [(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;methane?

The InChIKey is SWWZHIGMGUUESP-HCWOPWDWSA-N. The full InChI is InChI=1S/C23H34O4.C23H32O3.2CH4/c1-14-18(24)13-19-22(2,3)8-7-9-23(19,4)20(14)21(25)15-10-16(26-5)12-17(11-15)27-6;1-15-8-9-19-22(2,3)10-7-11-23(19,4)20(15)21(24)16-12-17(25-5)14-18(13-16)26-6;;/h10-12,14,18-20,24H,7-9,13H2,1-6H3;8,12-14,19-20H,7,9-11H2,1-6H3;2*1H4/t14-,18+,19-,20+,23-;19-,20+,23-;;/m00../s1.

What are the key properties of [(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;methane?

[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;methane has a molecular weight of 763.11 g/mol, XLogP of 11.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;methane is sourced from PubChem (CID 160960065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).