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

C24H36O5 — CID 59350594

About [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-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)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate (PubChem CID 59350594) has the molecular formula C24H36O5 and a molecular weight of 416.62 g/mol. Its IUPAC name is [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-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)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate
• PubChem CID: 59350594
• Molecular Formula: C24H36O5
• Molecular Weight: 416.62 g/mol
• Exact Mass: 416.33
• IUPAC Name: [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate
• SMILES: [2H]O[C@H]1CC(=O)OC(CC[C@@H]2[C@@H]3C(=C([2H])[C@]([2H])(C)C([2H])([2H])C3OC(=O)[C@]([2H])(CC)C([2H])([2H])[2H])C([2H])=C([2H])[C@]2([2H])C)C1
• 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/i3D3,6D,7D,10D,11D2,14D,15D,16D,25D
• InChIKey: PCZOHLXUXFIOCF-YRWKDBNCSA-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	416.62
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)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-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)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate (CID 59350594) is [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-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)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-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)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate is [2H]O[C@H]1CC(=O)OC(CC[C@@H]2[C@@H]3C(=C([2H])[C@]([2H])(C)C([2H])([2H])C3OC(=O)[C@]([2H])(CC)C([2H])([2H])[2H])C([2H])=C([2H])[C@]2([2H])C)C1.

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

The InChIKey is PCZOHLXUXFIOCF-YRWKDBNCSA-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/i3D3,6D,7D,10D,11D2,14D,15D,16D,25D.

What are the key properties of [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-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)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate has a molecular weight of 416.62 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)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-deuterio-2-(trideuteriomethyl)butanoate is sourced from PubChem (CID 59350594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).