methyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate

C18H26O4 — CID 71658175

IUPACmethyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate
SMILESCCCCCC[C@@]12[C@H]3C=C[C@H](O3)[C@]1(C(=O)CC)[C@H]2C(=O)OC
InChIInChI=1S/C18H26O4/c1-4-6-7-8-11-17-13-9-10-14(22-13)18(17,12(19)5-2)15(17)16(20)21-3/h9-10,13-15H,4-8,11H2,1-3H3/t13-,14+,15+,17+,18-/m1/s1
InChIKeyACUHAYUAUZRMGR-CFVWQIKISA-N
MW306.40 g/mol
LogP3.05
Rot. Bonds8

About methyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate

methyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate (PubChem CID 71658175) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is methyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate
PubChem CID71658175
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namemethyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate
SMILESCCCCCC[C@@]12[C@H]3C=C[C@H](O3)[C@]1(C(=O)CC)[C@H]2C(=O)OC
InChIInChI=1S/C18H26O4/c1-4-6-7-8-11-17-13-9-10-14(22-13)18(17,12(19)5-2)15(17)16(20)21-3/h9-10,13-15H,4-8,11H2,1-3H3/t13-,14+,15+,17+,18-/m1/s1
InChIKeyACUHAYUAUZRMGR-CFVWQIKISA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate (CID 71658175) is methyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate is CCCCCC[C@@]12[C@H]3C=C[C@H](O3)[C@]1(C(=O)CC)[C@H]2C(=O)OC.
What is the InChIKey of methyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
The InChIKey is ACUHAYUAUZRMGR-CFVWQIKISA-N. The full InChI is InChI=1S/C18H26O4/c1-4-6-7-8-11-17-13-9-10-14(22-13)18(17,12(19)5-2)15(17)16(20)21-3/h9-10,13-15H,4-8,11H2,1-3H3/t13-,14+,15+,17+,18-/m1/s1.
What are the key properties of methyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
methyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,4S,5S)-2-hexyl-4-propanoyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate is sourced from PubChem (CID 71658175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).