[2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate

C25H39O5S- — CID 23241292

About [2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate

[2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate (PubChem CID 23241292) has the molecular formula C25H39O5S- and a molecular weight of 451.65 g/mol. Its IUPAC name is [2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate.

Molecular Properties

• Compound Name: [2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate
• PubChem CID: 23241292
• Molecular Formula: C25H39O5S-
• Molecular Weight: 451.65 g/mol
• Exact Mass: 451.25
• IUPAC Name: [2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate
• SMILES: CC1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC(CCCc1ccoc1)COS(=O)(=O)[O-]
• InChI: InChI=1S/C25H40O5S/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21/h9,13,16-17,19-20,22H,5-8,10-12,14-15,18H2,1-4H3,(H,26,27,28)/p-1/t19?,20?,22-,25-/m0/s1
• InChIKey: OYRXLPLXKXDHJP-AGAKRUGWSA-M
• XLogP: 6.27
• TPSA: 79.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.65
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate?

The IUPAC name of [2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate (CID 23241292) is [2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate.

What is the SMILES notation for [2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate?

The canonical SMILES for [2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate is CC1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC(CCCc1ccoc1)COS(=O)(=O)[O-].

What is the InChIKey of [2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate?

The InChIKey is OYRXLPLXKXDHJP-AGAKRUGWSA-M. The full InChI is InChI=1S/C25H40O5S/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21/h9,13,16-17,19-20,22H,5-8,10-12,14-15,18H2,1-4H3,(H,26,27,28)/p-1/t19?,20?,22-,25-/m0/s1.

What are the key properties of [2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate?

[2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate has a molecular weight of 451.65 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-(furan-3-yl)pentyl] sulfate is sourced from PubChem (CID 23241292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).