butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

C12H18O3 — CID 98156367

IUPACbutyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@H]2C[C@@H]1[C@H]1O[C@H]21
InChIInChI=1S/C12H18O3/c1-2-3-4-14-12(13)9-6-7-5-8(9)11-10(7)15-11/h7-11H,2-6H2,1H3/t7-,8+,9-,10-,11-/m1/s1
InChIKeyPUSQGAQLNXZHQQ-RCZSTQMZSA-N
MW210.27 g/mol
LogP1.75
Rot. Bonds4

About butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 98156367) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Namebutyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID98156367
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namebutyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@H]2C[C@@H]1[C@H]1O[C@H]21
InChIInChI=1S/C12H18O3/c1-2-3-4-14-12(13)9-6-7-5-8(9)11-10(7)15-11/h7-11H,2-6H2,1H3/t7-,8+,9-,10-,11-/m1/s1
InChIKeyPUSQGAQLNXZHQQ-RCZSTQMZSA-N
XLogP1.75
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate with MolForge

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Related Compounds

2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid
CID 129061739
4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310720
decyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 91445554
(2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 21305620
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
4-O-[8-(4-undecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyoctyl] 3-O-undecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310677
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635
butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;3,3-dimethylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 90823661
(2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 163984291
butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12914725
ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20525052

Frequently Asked Questions

What is the IUPAC name of butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 98156367) is butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is CCCCOC(=O)[C@@H]1C[C@H]2C[C@@H]1[C@H]1O[C@H]21.
What is the InChIKey of butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is PUSQGAQLNXZHQQ-RCZSTQMZSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-14-12(13)9-6-7-5-8(9)11-10(7)15-11/h7-11H,2-6H2,1H3/t7-,8+,9-,10-,11-/m1/s1.
What are the key properties of butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 98156367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).