[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate

C24H36O5 — CID 59350670

About [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate

[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate (PubChem CID 59350670) has the molecular formula C24H36O5 and a molecular weight of 420.64 g/mol. Its IUPAC name is [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate.

Molecular Properties

• Compound Name: [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate
• PubChem CID: 59350670
• Molecular Formula: C24H36O5
• Molecular Weight: 420.64 g/mol
• Exact Mass: 420.36
• IUPAC Name: [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate
• SMILES: [2H]C1=C([2H])[C@]([2H])(C)[C@H](CCC2C[C@@H](O)C([2H])([2H])C(=O)O2)[C@@H]2C1=C([2H])[C@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C2OC(=O)[C@]([2H])(CC)C([2H])([2H])[2H]
• InChI: InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19?,20-,21?,23-/m0/s1/i2D3,3D3,6D,7D,10D,11D2,13D2,14D,15D,16D
• InChIKey: PCZOHLXUXFIOCF-WJJNGRAFSA-N
• XLogP: 4.20
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.64
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate?

The IUPAC name of [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate (CID 59350670) is [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate.

What is the SMILES notation for [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate?

The canonical SMILES for [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate is [2H]C1=C([2H])[C@]([2H])(C)[C@H](CCC2C[C@@H](O)C([2H])([2H])C(=O)O2)[C@@H]2C1=C([2H])[C@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C2OC(=O)[C@]([2H])(CC)C([2H])([2H])[2H].

What is the InChIKey of [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate?

The InChIKey is PCZOHLXUXFIOCF-WJJNGRAFSA-N. The full InChI is InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19?,20-,21?,23-/m0/s1/i2D3,3D3,6D,7D,10D,11D2,13D2,14D,15D,16D.

What are the key properties of [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate?

[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate has a molecular weight of 420.64 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate is sourced from PubChem (CID 59350670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).