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

C25H38O5 — CID 59350557

IUPAC[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2-methyl-2-(trideuteriomethyl)butanoate
SMILES[2H]O[C@H]1CC(=O)OC(CC[C@@H]2[C@@H]3C(=C([2H])[C@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C3OC(=O)C(C)(CC)C([2H])([2H])[2H])C([2H])=C([2H])[C@]2([2H])C)C1
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/i2D3,4D3,7D,8D,11D,12D2,15D,16D,26D/t15-,16-,18+,19?,20-,21?,23-,25?
InChIKeyRYMZZMVNJRMUDD-YKGHNFNUSA-N
MW432.66 g/mol
LogP4.59
Rot. Bonds9

About [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2-methyl-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]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2-methyl-2-(trideuteriomethyl)butanoate (PubChem CID 59350557) has the molecular formula C25H38O5 and a molecular weight of 432.66 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]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2-methyl-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]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2-methyl-2-(trideuteriomethyl)butanoate
PubChem CID59350557
Molecular FormulaC25H38O5
Molecular Weight432.66 g/mol
Exact Mass432.36
IUPAC Name[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2-methyl-2-(trideuteriomethyl)butanoate
SMILES[2H]O[C@H]1CC(=O)OC(CC[C@@H]2[C@@H]3C(=C([2H])[C@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C3OC(=O)C(C)(CC)C([2H])([2H])[2H])C([2H])=C([2H])[C@]2([2H])C)C1
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/i2D3,4D3,7D,8D,11D,12D2,15D,16D,26D/t15-,16-,18+,19?,20-,21?,23-,25?
InChIKeyRYMZZMVNJRMUDD-YKGHNFNUSA-N
XLogP4.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.66
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)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2-methyl-2-(trideuteriomethyl)butanoate with MolForge

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Related Compounds

[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 59350659
[(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
[(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] 2,2-bis(trideuteriomethyl)butanoate
CID 59350612
[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate
CID 59350575
[(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-bis(trideuteriomethyl)butanoate
CID 59350672
[(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
[(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
[(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)-3,3,4,4,4-pentadeuterio-2-(trideuteriomethyl)butanoate
CID 59350782
[(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
[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate
CID 59350717
[(1S,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-methylbutanoate;[(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)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate;[(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)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(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)-3,3,4,4,4-pentadeuterio-2-(trideuteriomethyl)butanoate
CID 160593480
[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate
CID 159858158

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]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2-methyl-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]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2-methyl-2-(trideuteriomethyl)butanoate (CID 59350557) is [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2-methyl-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]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2-methyl-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]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2-methyl-2-(trideuteriomethyl)butanoate is [2H]O[C@H]1CC(=O)OC(CC[C@@H]2[C@@H]3C(=C([2H])[C@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C3OC(=O)C(C)(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]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2-methyl-2-(trideuteriomethyl)butanoate?
The InChIKey is RYMZZMVNJRMUDD-YKGHNFNUSA-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/i2D3,4D3,7D,8D,11D,12D2,15D,16D,26D/t15-,16-,18+,19?,20-,21?,23-,25?.
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]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2-methyl-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]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2-methyl-2-(trideuteriomethyl)butanoate has a molecular weight of 432.66 g/mol, XLogP of 4.59, 9 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]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] 2-methyl-2-(trideuteriomethyl)butanoate is sourced from PubChem (CID 59350557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).