(1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

C16H18O5S — CID 134921224

IUPAC(1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCOC1(OC)C[C@@H]2C=C[C@@]1(S(=O)c1ccc(C)cc1)C(=O)O2
InChIInChI=1S/C16H18O5S/c1-11-4-6-13(7-5-11)22(18)15-9-8-12(21-14(15)17)10-16(15,19-2)20-3/h4-9,12H,10H2,1-3H3/t12-,15+,22?/m0/s1
InChIKeyAWTMSMQLAMNAAS-JLBCRZEMSA-N
MW322.38 g/mol
LogP1.72
Rot. Bonds4

About (1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

(1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 134921224) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is (1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID134921224
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Name(1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCOC1(OC)C[C@@H]2C=C[C@@]1(S(=O)c1ccc(C)cc1)C(=O)O2
InChIInChI=1S/C16H18O5S/c1-11-4-6-13(7-5-11)22(18)15-9-8-12(21-14(15)17)10-16(15,19-2)20-3/h4-9,12H,10H2,1-3H3/t12-,15+,22?/m0/s1
InChIKeyAWTMSMQLAMNAAS-JLBCRZEMSA-N
XLogP1.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.72
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 (1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one with MolForge

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Related Compounds

(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990859
(5R,6S)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990860
5-(benzenesulfonyl)-6-[(E)-styryl]tetrahydropyran-2-one
CID 5824036
methyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 15004181
(1S,4R,5R)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
CID 101628405
(1S,4R,5R)-5-methyl-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
CID 101628406
(1R,4S,8R)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134911745
(1R,4S,8S)-4-(4-methylphenyl)sulfonyl-8-[(1R)-1-phenylbutoxy]-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134911746
(1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 135050412
2-[(4S,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetic acid
CID 70249178
[(E)-4-(5-ethyl-6-oxooxan-2-yl)but-3-enyl] 4-methylbenzenesulfonate
CID 172546292
(5R,6S)-5-(benzenesulfonyl)-6-(2-phenylethenyl)oxan-2-one
CID 363704

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 134921224) is (1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is COC1(OC)C[C@@H]2C=C[C@@]1(S(=O)c1ccc(C)cc1)C(=O)O2.
What is the InChIKey of (1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is AWTMSMQLAMNAAS-JLBCRZEMSA-N. The full InChI is InChI=1S/C16H18O5S/c1-11-4-6-13(7-5-11)22(18)15-9-8-12(21-14(15)17)10-16(15,19-2)20-3/h4-9,12H,10H2,1-3H3/t12-,15+,22?/m0/s1.
What are the key properties of (1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 322.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-8,8-dimethoxy-4-(4-methylphenyl)sulfinyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 134921224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).