[(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C24H36O5 — CID 59350626

IUPAC[(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILES[2H]O[C@H]1CC(=O)OC(CC[C@@H]2[C@@H]3C(=C[C@H](C([2H])([2H])[2H])C[C@@H]3OC(=O)[C@@H](C)CC)C=C[C@@H]2C)C1
InChIInChI=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/i2D3,25D
InChIKeyPCZOHLXUXFIOCF-ZZMOWDEZSA-N
MW408.57 g/mol
LogP4.20
Rot. Bonds8

About [(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 59350626) has the molecular formula C24H36O5 and a molecular weight of 408.57 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID59350626
Molecular FormulaC24H36O5
Molecular Weight408.57 g/mol
Exact Mass408.28
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILES[2H]O[C@H]1CC(=O)OC(CC[C@@H]2[C@@H]3C(=C[C@H](C([2H])([2H])[2H])C[C@@H]3OC(=O)[C@@H](C)CC)C=C[C@@H]2C)C1
InChIInChI=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/i2D3,25D
InChIKeyPCZOHLXUXFIOCF-ZZMOWDEZSA-N
XLogP4.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 59350626) is [(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is [2H]O[C@H]1CC(=O)OC(CC[C@@H]2[C@@H]3C(=C[C@H](C([2H])([2H])[2H])C[C@@H]3OC(=O)[C@@H](C)CC)C=C[C@@H]2C)C1.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is PCZOHLXUXFIOCF-ZZMOWDEZSA-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/i2D3,25D.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 408.57 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 [(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 59350626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).