dimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate

C17H26O6 — CID 166439614

IUPACdimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
SMILESCCCCCC[C@H]1CC(C(=O)OC)(C(=O)OC)[C@H]2C(=O)O[C@@]12C
InChIInChI=1S/C17H26O6/c1-5-6-7-8-9-11-10-17(14(19)21-3,15(20)22-4)12-13(18)23-16(11,12)2/h11-12H,5-10H2,1-4H3/t11-,12-,16-/m0/s1
InChIKeyZTOUPUKUTQOHDH-MKBNYLNASA-N
MW326.39 g/mol
LogP2.24
Rot. Bonds7

About dimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate

dimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate (PubChem CID 166439614) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is dimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
PubChem CID166439614
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Namedimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate
SMILESCCCCCC[C@H]1CC(C(=O)OC)(C(=O)OC)[C@H]2C(=O)O[C@@]12C
InChIInChI=1S/C17H26O6/c1-5-6-7-8-9-11-10-17(14(19)21-3,15(20)22-4)12-13(18)23-16(11,12)2/h11-12H,5-10H2,1-4H3/t11-,12-,16-/m0/s1
InChIKeyZTOUPUKUTQOHDH-MKBNYLNASA-N
XLogP2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate?
The IUPAC name of dimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate (CID 166439614) is dimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate is CCCCCC[C@H]1CC(C(=O)OC)(C(=O)OC)[C@H]2C(=O)O[C@@]12C.
What is the InChIKey of dimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate?
The InChIKey is ZTOUPUKUTQOHDH-MKBNYLNASA-N. The full InChI is InChI=1S/C17H26O6/c1-5-6-7-8-9-11-10-17(14(19)21-3,15(20)22-4)12-13(18)23-16(11,12)2/h11-12H,5-10H2,1-4H3/t11-,12-,16-/m0/s1.
What are the key properties of dimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate?
dimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate has a molecular weight of 326.39 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4S,5S)-4-hexyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-2,2-dicarboxylate is sourced from PubChem (CID 166439614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).