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

C24H35NO5 — CID 142198490

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

[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(4R)-4-nitroso-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 142198490) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(4R)-4-nitroso-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(4R)-4-nitroso-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
• PubChem CID: 142198490
• Molecular Formula: C24H35NO5
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.25
• IUPAC Name: [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(4R)-4-nitroso-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
• SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](N=O)CC(=O)O3)[C@H]21
• InChI: InChI=1S/C24H35NO5/c1-5-15(3)24(27)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25-28)13-22(26)29-19/h6-7,10,14-16,18-21,23H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19?,20-,21-,23-/m0/s1
• InChIKey: RURBSIJKUGAQPJ-KVVRZSONSA-N
• XLogP: 4.97
• TPSA: 82.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(4R)-4-nitroso-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?

The IUPAC name of [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(4R)-4-nitroso-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 142198490) is [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(4R)-4-nitroso-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

What is the SMILES notation for [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(4R)-4-nitroso-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?

The canonical SMILES for [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(4R)-4-nitroso-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](N=O)CC(=O)O3)[C@H]21.

What is the InChIKey of [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(4R)-4-nitroso-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?

The InChIKey is RURBSIJKUGAQPJ-KVVRZSONSA-N. The full InChI is InChI=1S/C24H35NO5/c1-5-15(3)24(27)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25-28)13-22(26)29-19/h6-7,10,14-16,18-21,23H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19?,20-,21-,23-/m0/s1.

What are the key properties of [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(4R)-4-nitroso-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?

[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(4R)-4-nitroso-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 417.55 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(4R)-4-nitroso-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 142198490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).