(4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene

C46H76O6 — CID 159498391

About (4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene

(4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene (PubChem CID 159498391) has the molecular formula C46H76O6 and a molecular weight of 725.11 g/mol. Its IUPAC name is (4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene.

Molecular Properties

• Compound Name: (4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
• PubChem CID: 159498391
• Molecular Formula: C46H76O6
• Molecular Weight: 725.11 g/mol
• Exact Mass: 724.56
• IUPAC Name: (4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
• SMILES: CC(C)(O)[C@@H]1CC[C@]2(C)CCC(=O)C=C2C1.CC(C)(O)[C@@H]1CC[C@]2(C)CCC(=O)C[C@]2(O)C1.CCCCC1=CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C
• InChI: InChI=1S/C18H30O.C14H24O3.C14H22O2/c1-5-6-8-14-9-7-11-17(4)12-10-15-13-18(14,17)19-16(15,2)3;1-12(2,16)10-4-6-13(3)7-5-11(15)9-14(13,17)8-10;1-13(2,16)10-4-6-14(3)7-5-12(15)9-11(14)8-10/h9,15H,5-8,10-13H2,1-4H3;10,16-17H,4-9H2,1-3H3;9-10,16H,4-8H2,1-3H3/t15-,17+,18+;10-,13-,14-;10-,14-/m111/s1
• InChIKey: LZBLLANGVRIXKR-FJTAGPPJSA-N
• XLogP: 10.15
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.11
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?

The IUPAC name of (4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene (CID 159498391) is (4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene.

What is the SMILES notation for (4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?

The canonical SMILES for (4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene is CC(C)(O)[C@@H]1CC[C@]2(C)CCC(=O)C=C2C1.CC(C)(O)[C@@H]1CC[C@]2(C)CCC(=O)C[C@]2(O)C1.CCCCC1=CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C.

What is the InChIKey of (4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?

The InChIKey is LZBLLANGVRIXKR-FJTAGPPJSA-N. The full InChI is InChI=1S/C18H30O.C14H24O3.C14H22O2/c1-5-6-8-14-9-7-11-17(4)12-10-15-13-18(14,17)19-16(15,2)3;1-12(2,16)10-4-6-13(3)7-5-11(15)9-14(13,17)8-10;1-13(2,16)10-4-6-14(3)7-5-12(15)9-11(14)8-10/h9,15H,5-8,10-13H2,1-4H3;10,16-17H,4-9H2,1-3H3;9-10,16H,4-8H2,1-3H3/t15-,17+,18+;10-,13-,14-;10-,14-/m111/s1.

What are the key properties of (4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?

(4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene has a molecular weight of 725.11 g/mol, XLogP of 10.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7R,8aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one;(4aR,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one;(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene is sourced from PubChem (CID 159498391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).