(1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C15H22O3 — CID 139255194

IUPAC(1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCC(=O)CC1C(=O)C[C@@]2(C)C=C[C@]1(C(C)C)O2
InChIInChI=1S/C15H22O3/c1-5-11(16)8-12-13(17)9-14(4)6-7-15(12,18-14)10(2)3/h6-7,10,12H,5,8-9H2,1-4H3/t12?,14-,15-/m1/s1
InChIKeyAYVLPOUQIIOQOW-JENMUQSASA-N
MW250.34 g/mol
LogP2.68
Rot. Bonds4

About (1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 139255194) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID139255194
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCC(=O)CC1C(=O)C[C@@]2(C)C=C[C@]1(C(C)C)O2
InChIInChI=1S/C15H22O3/c1-5-11(16)8-12-13(17)9-14(4)6-7-15(12,18-14)10(2)3/h6-7,10,12H,5,8-9H2,1-4H3/t12?,14-,15-/m1/s1
InChIKeyAYVLPOUQIIOQOW-JENMUQSASA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(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
(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10750272
1,2,5-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 73192701
2-[(1S,2R,5S)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 11310076
(1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11829804
2-[(1S,2R,5S)-1,5-diethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 12983171
2-[(1S,2R,5S)-3-oxo-1,5-dipropyl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 12983172
(1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 46919258
2-[(1S,2R,5R)-1-methyl-3-oxo-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 53253439
2-[(1S,2R,5S)-5-methyl-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 53253440

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 139255194) is (1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CCC(=O)CC1C(=O)C[C@@]2(C)C=C[C@]1(C(C)C)O2.
What is the InChIKey of (1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is AYVLPOUQIIOQOW-JENMUQSASA-N. The full InChI is InChI=1S/C15H22O3/c1-5-11(16)8-12-13(17)9-14(4)6-7-15(12,18-14)10(2)3/h6-7,10,12H,5,8-9H2,1-4H3/t12?,14-,15-/m1/s1.
What are the key properties of (1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 139255194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).