[8-[2-(4-carbonochloridoyloxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C26H37ClO6 — CID 89399390

About [8-[2-(4-carbonochloridoyloxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[8-[2-(4-carbonochloridoyloxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 89399390) has the molecular formula C26H37ClO6 and a molecular weight of 481.03 g/mol. Its IUPAC name is [8-[2-(4-carbonochloridoyloxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [8-[2-(4-carbonochloridoyloxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
• PubChem CID: 89399390
• Molecular Formula: C26H37ClO6
• Molecular Weight: 481.03 g/mol
• Exact Mass: 480.23
• IUPAC Name: [8-[2-(4-carbonochloridoyloxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)Cl)CC(=O)O3)C21
• InChI: InChI=1S/C26H37ClO6/c1-6-26(4,5)24(29)33-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18-13-19(32-25(27)30)14-22(28)31-18/h7-8,11,15-16,18-21,23H,6,9-10,12-14H2,1-5H3
• InChIKey: LMDYECKKKUJPHL-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.03
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[2-(4-carbonochloridoyloxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The IUPAC name of [8-[2-(4-carbonochloridoyloxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 89399390) is [8-[2-(4-carbonochloridoyloxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for [8-[2-(4-carbonochloridoyloxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The canonical SMILES for [8-[2-(4-carbonochloridoyloxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)Cl)CC(=O)O3)C21.

What is the InChIKey of [8-[2-(4-carbonochloridoyloxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The InChIKey is LMDYECKKKUJPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClO6/c1-6-26(4,5)24(29)33-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18-13-19(32-25(27)30)14-22(28)31-18/h7-8,11,15-16,18-21,23H,6,9-10,12-14H2,1-5H3.

What are the key properties of [8-[2-(4-carbonochloridoyloxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

[8-[2-(4-carbonochloridoyloxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 481.03 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[2-(4-carbonochloridoyloxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 89399390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).