(1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C13H20O3 — CID 10680663

IUPAC(1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOCCC[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C13H20O3/c1-9-11-5-7-13(16-11,6-4-8-15-3)10(2)12(9)14/h5,7,9-11H,4,6,8H2,1-3H3/t9-,10-,11+,13-/m0/s1
InChIKeyKDFBQQIBIDHMLI-KQXIARHKSA-N
MW224.30 g/mol
LogP1.96
Rot. Bonds4

About (1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 10680663) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID10680663
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOCCC[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C13H20O3/c1-9-11-5-7-13(16-11,6-4-8-15-3)10(2)12(9)14/h5,7,9-11H,4,6,8H2,1-3H3/t9-,10-,11+,13-/m0/s1
InChIKeyKDFBQQIBIDHMLI-KQXIARHKSA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

Davanone
CID 519782
Davanone D
CID 88556
(1R,2R,5S,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76311899
(1R,2S,5S,6R)-2-acetyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76311900
(1R,2S,5S,6R)-2-ethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76315445
(1R,2S,5S,6R)-2,5-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76315446
(1R,2S,5S,6R)-2-methyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76319126
(2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one
CID 9837597
(2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one
CID 102441807
8-Oxabicyclo[3.2.1]oct-6-en-3-one, 2,4-dimethyl-
CID 557211
Isodavanone
CID 6427512
rel-(1R,2R,4S,5S)-2,4-Dimethyl-8-oxabicyclo(3.2.1)oct-6-en-3-one
CID 6915682

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 10680663) is (1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is COCCC[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C.
What is the InChIKey of (1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is KDFBQQIBIDHMLI-KQXIARHKSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-11-5-7-13(16-11,6-4-8-15-3)10(2)12(9)14/h5,7,9-11H,4,6,8H2,1-3H3/t9-,10-,11+,13-/m0/s1.
What are the key properties of (1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 224.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 10680663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).