[(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C24H36O5 — CID 11784464

About [(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 11784464) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
• PubChem CID: 11784464
• Molecular Formula: C24H36O5
• Molecular Weight: 404.55 g/mol
• Exact Mass: 404.26
• IUPAC Name: [(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](C[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
• InChI: InChI=1S/C24H36O5/c1-6-24(4,5)23(27)29-20-10-14(2)9-16-8-7-15(3)19(22(16)20)13-18-11-17(25)12-21(26)28-18/h7-9,14-15,17-20,22,25H,6,10-13H2,1-5H3/t14-,15-,17+,18-,19-,20-,22-/m0/s1
• InChIKey: KQKAYYVZYLQHKQ-YUDIKBHMSA-N
• XLogP: 4.20
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.55
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 11784464) is [(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](C[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.

What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The InChIKey is KQKAYYVZYLQHKQ-YUDIKBHMSA-N. The full InChI is InChI=1S/C24H36O5/c1-6-24(4,5)23(27)29-20-10-14(2)9-16-8-7-15(3)19(22(16)20)13-18-11-17(25)12-21(26)28-18/h7-9,14-15,17-20,22,25H,6,10-13H2,1-5H3/t14-,15-,17+,18-,19-,20-,22-/m0/s1.

What are the key properties of [(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

[(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 404.55 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 11784464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).