[(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] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate

C25H38O5 — CID 59350734

IUPAC[(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] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate
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(C)(C)C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=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/i1D3,2D3,6D2,7D,8D,11D,12D2,14D2,15D,16D
InChIKeyRYMZZMVNJRMUDD-PZJAIDCISA-N
MW435.68 g/mol
LogP4.59
Rot. Bonds8

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] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate

[(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] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate (PubChem CID 59350734) has the molecular formula C25H38O5 and a molecular weight of 435.68 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] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate.

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] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate
PubChem CID59350734
Molecular FormulaC25H38O5
Molecular Weight435.68 g/mol
Exact Mass435.38
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] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate
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(C)(C)C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=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/i1D3,2D3,6D2,7D,8D,11D,12D2,14D2,15D,16D
InChIKeyRYMZZMVNJRMUDD-PZJAIDCISA-N
XLogP4.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.68
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate with MolForge

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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] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate?
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] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate (CID 59350734) 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] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate.
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] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate?
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] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate 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(C)(C)C([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)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate?
The InChIKey is RYMZZMVNJRMUDD-PZJAIDCISA-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/i1D3,2D3,6D2,7D,8D,11D,12D2,14D2,15D,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] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate?
[(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] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate has a molecular weight of 435.68 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)-5,5-dideuterio-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 3,3,4,4,4-pentadeuterio-2,2-dimethylbutanoate is sourced from PubChem (CID 59350734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).