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

C12H18O4 — CID 134887722

IUPAC(1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC1(OC)C(=O)C[C@@]2(C(C)C)C=C[C@@H]1O2
InChIInChI=1S/C12H18O4/c1-8(2)11-6-5-10(16-11)12(14-3,15-4)9(13)7-11/h5-6,8,10H,7H2,1-4H3/t10-,11+/m0/s1
InChIKeyKAMZWQCRMGVCSE-WDEREUQCSA-N
MW226.27 g/mol
LogP1.30
Rot. Bonds3

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

(1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 134887722) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID134887722
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC1(OC)C(=O)C[C@@]2(C(C)C)C=C[C@@H]1O2
InChIInChI=1S/C12H18O4/c1-8(2)11-6-5-10(16-11)12(14-3,15-4)9(13)7-11/h5-6,8,10H,7H2,1-4H3/t10-,11+/m0/s1
InChIKeyKAMZWQCRMGVCSE-WDEREUQCSA-N
XLogP1.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,5R)-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11521806
(1S,4S,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11709731
(1R,4R,5S)-4-hydroxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10932058
(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887700
(1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887701
(1R,4S,5S)-4-hydroxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134888123
(1S,5S)-4,4-dimethoxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897845
(1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134970053
(1R,2S,4S,5S)-2-but-3-enyl-4-hydroxy-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 139256615
(1S,2S,5R)-1-Isopropyl-5-methyl-4-methylene-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl acetate
CID 139256617
[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] ethaneperoxoate
CID 139256635
1-But-3-enyl-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 73069506

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 134887722) is (1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is COC1(OC)C(=O)C[C@@]2(C(C)C)C=C[C@@H]1O2.
What is the InChIKey of (1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is KAMZWQCRMGVCSE-WDEREUQCSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(2)11-6-5-10(16-11)12(14-3,15-4)9(13)7-11/h5-6,8,10H,7H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of (1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 226.27 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 134887722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).