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

C25H38O5 — CID 59350598

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

[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate (PubChem CID 59350598) has the molecular formula C25H38O5 and a molecular weight of 431.65 g/mol. Its IUPAC name is [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate.

Molecular Properties

• Compound Name: [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate
• PubChem CID: 59350598
• Molecular Formula: C25H38O5
• Molecular Weight: 431.65 g/mol
• Exact Mass: 431.35
• IUPAC Name: [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate
• SMILES: [2H]C1=C([2H])[C@]([2H])(C)[C@H](CCC2C[C@@H](O)CC(=O)O2)[C@@H]2C1=C([2H])[C@]([2H])(C)C([2H])([2H])C2OC(=O)C(CC)(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19?,20-,21?,23-/m0/s1/i4D3,5D3,7D,8D,11D,12D2,15D,16D
• InChIKey: RYMZZMVNJRMUDD-TZZVUONVSA-N
• XLogP: 4.59
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.65
LogP ≤ 5	4.59
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-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate?

The IUPAC name of [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate (CID 59350598) is [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate.

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

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

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

The InChIKey is RYMZZMVNJRMUDD-TZZVUONVSA-N. The full InChI is InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19?,20-,21?,23-/m0/s1/i4D3,5D3,7D,8D,11D,12D2,15D,16D.

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

[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate has a molecular weight of 431.65 g/mol, XLogP of 4.59, 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-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate is sourced from PubChem (CID 59350598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).