methyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate

C20H30O5 — CID 70586280

IUPACmethyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate
SMILESCCCCCC=CC1C2C(OC3CCCCO3)CC(=O)C12C(=O)OC
InChIInChI=1S/C20H30O5/c1-3-4-5-6-7-10-14-18-15(25-17-11-8-9-12-24-17)13-16(21)20(14,18)19(22)23-2/h7,10,14-15,17-18H,3-6,8-9,11-13H2,1-2H3
InChIKeyRTLSJSVIKQLDIX-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.41
Rot. Bonds8

About methyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate

methyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 70586280) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate
PubChem CID70586280
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namemethyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate
SMILESCCCCCC=CC1C2C(OC3CCCCO3)CC(=O)C12C(=O)OC
InChIInChI=1S/C20H30O5/c1-3-4-5-6-7-10-14-18-15(25-17-11-8-9-12-24-17)13-16(21)20(14,18)19(22)23-2/h7,10,14-15,17-18H,3-6,8-9,11-13H2,1-2H3
InChIKeyRTLSJSVIKQLDIX-UHFFFAOYSA-N
XLogP3.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-hept-1-enyl-2-oxo-4-trimethylsilyloxybicyclo[3.1.0]hexane-1-carboxylate
CID 70586981
(Z)-heptadec-11-en-1-ol;2-(oxan-2-yloxy)oxane
CID 86737423
hexadec-11-en-1-ol;2-(oxan-2-yloxy)oxane
CID 70568383
methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
CID 70627792
methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 70628190
(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063
2,2-dimethyldodec-3-en-1-ol;2-(oxan-2-yloxy)oxane
CID 70507744
methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-2-oct-1-enyl-3-(oxan-2-yloxy)cyclopentyl]-5-methylhept-5-enoate
CID 56991013
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate
CID 70519486
2-[(E)-dec-3-enoxy]oxane
CID 15649194

Frequently Asked Questions

What is the IUPAC name of methyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate (CID 70586280) is methyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate is CCCCCC=CC1C2C(OC3CCCCO3)CC(=O)C12C(=O)OC.
What is the InChIKey of methyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is RTLSJSVIKQLDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-3-4-5-6-7-10-14-18-15(25-17-11-8-9-12-24-17)13-16(21)20(14,18)19(22)23-2/h7,10,14-15,17-18H,3-6,8-9,11-13H2,1-2H3.
What are the key properties of methyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate?
methyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 70586280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).