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

C13H18O5 — CID 134887701

IUPAC(1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCC(=O)C[C@H]1C(=O)C(OC)(OC)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H18O5/c1-4-8(14)7-9-10-5-6-11(18-10)13(16-2,17-3)12(9)15/h5-6,9-11H,4,7H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyFDZBUUZFQFMNCD-MXWKQRLJSA-N
MW254.28 g/mol
LogP0.87
Rot. Bonds5

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

(1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 134887701) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID134887701
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCC(=O)C[C@H]1C(=O)C(OC)(OC)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H18O5/c1-4-8(14)7-9-10-5-6-11(18-10)13(16-2,17-3)12(9)15/h5-6,9-11H,4,7H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyFDZBUUZFQFMNCD-MXWKQRLJSA-N
XLogP0.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887700
(1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887722
ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 100975789
ethyl (1R,2S,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 102330872
(1S,5R)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11276196
(1R,4S,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12111046
(1R,4S,5S)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12111047
4,4-Dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 21579891
ethyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 100975790
(1R,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101360975
(1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
CID 101360976
ethyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 102330871

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 134887701) is (1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is CCC(=O)C[C@H]1C(=O)C(OC)(OC)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is FDZBUUZFQFMNCD-MXWKQRLJSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-8(14)7-9-10-5-6-11(18-10)13(16-2,17-3)12(9)15/h5-6,9-11H,4,7H2,1-3H3/t9-,10-,11+/m1/s1.
What are the key properties of (1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 254.28 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 134887701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).