methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate

C15H24O5 — CID 95565473

IUPACmethyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate
SMILESCOCOCCC[C@]1(C)[C@@H]2CCCC(=O)[C@@]21C(=O)OC
InChIInChI=1S/C15H24O5/c1-14(8-5-9-20-10-18-2)11-6-4-7-12(16)15(11,14)13(17)19-3/h11H,4-10H2,1-3H3/t11-,14+,15+/m0/s1
InChIKeyFKUFARCZQRLSES-NILFDRSVSA-N
MW284.35 g/mol
LogP1.94
Rot. Bonds7

About methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate

methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 95565473) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate
PubChem CID95565473
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namemethyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate
SMILESCOCOCCC[C@]1(C)[C@@H]2CCCC(=O)[C@@]21C(=O)OC
InChIInChI=1S/C15H24O5/c1-14(8-5-9-20-10-18-2)11-6-4-7-12(16)15(11,14)13(17)19-3/h11H,4-10H2,1-3H3/t11-,14+,15+/m0/s1
InChIKeyFKUFARCZQRLSES-NILFDRSVSA-N
XLogP1.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.94
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate with MolForge

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Related Compounds

2,2-Dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione
CID 12269683
Methyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 12839837
Ethyl 7-ethyl-2-oxo-5-propan-2-ylbicyclo[4.1.0]heptane-1-carboxylate
CID 134857898
rac-(1S,6S)-methyl 6-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 139071378
methyl (1S,6S)-7-ethyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 164673729
Dimethyl 1-methylbicyclo[4.1.0]heptane-7,7-dicarboxylate
CID 283678
methyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate
CID 14106967
Ethyl 2-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 19899042
ethyl (6R)-5-oxo-6-(2-oxopropyl)-2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulene-6-carboxylate
CID 140461763
Ethyl 3-oxo-3-spiro[2.5]octan-2-ylpropanoate
CID 167205955
methyl 2-[2-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]acetyl]-4-oxopentanoate
CID 176268892
(1'S,6'R)-2,2-dimethylspiro[1,3-dioxane-5,7'-bicyclo[4.1.0]heptane]-4,6-dione
CID 10944094

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate (CID 95565473) is methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate is COCOCCC[C@]1(C)[C@@H]2CCCC(=O)[C@@]21C(=O)OC.
What is the InChIKey of methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is FKUFARCZQRLSES-NILFDRSVSA-N. The full InChI is InChI=1S/C15H24O5/c1-14(8-5-9-20-10-18-2)11-6-4-7-12(16)15(11,14)13(17)19-3/h11H,4-10H2,1-3H3/t11-,14+,15+/m0/s1.
What are the key properties of methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate?
methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 284.35 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 95565473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).