(1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C17H16O4S — CID 23255379

IUPAC(1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCc1ccc(S(=O)(=O)CC2=C[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3O2)cc1
InChIInChI=1S/C17H16O4S/c1-10-2-4-12(5-3-10)22(19,20)9-11-8-13-14-6-7-15(21-14)16(13)17(11)18/h2-8,13-16H,9H2,1H3/t13-,14-,15+,16-/m0/s1
InChIKeyBTPLMPOPZZFKPB-JONQDZQNSA-N
MW316.38 g/mol
LogP1.85
Rot. Bonds3

About (1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 23255379) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID23255379
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name(1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCc1ccc(S(=O)(=O)CC2=C[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3O2)cc1
InChIInChI=1S/C17H16O4S/c1-10-2-4-12(5-3-10)22(19,20)9-11-8-13-14-6-7-15(21-14)16(13)17(11)18/h2-8,13-16H,9H2,1H3/t13-,14-,15+,16-/m0/s1
InChIKeyBTPLMPOPZZFKPB-JONQDZQNSA-N
XLogP1.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Phenylthiomethyl-exo-10-oxatricyclo(5,2,1,0,(2,6))deca-4,8-dien-3-one
CID 595110
(1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255385
(2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one
CID 69477709
ethyl 1-(4-methylphenyl)sulfonyl-5-propoxy-5,6-dihydro-1H-indene-2-carboxylate
CID 163908584
Ethyl 5-methyl-2-[(4-methylphenyl)sulfonylmethyl]-2,3-dihydrofuran-4-carboxylate
CID 10782240
3-Methylidene-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
CID 14572159
(1R,2S,6R,7S)-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 21726047
(1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255366
(1S,2R,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255367
(1S,2R,6S,7R)-5-ethoxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255373
(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255374
(1S,2R,6S,7R)-5-hydroxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255376

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 23255379) is (1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is Cc1ccc(S(=O)(=O)CC2=C[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3O2)cc1.
What is the InChIKey of (1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is BTPLMPOPZZFKPB-JONQDZQNSA-N. The full InChI is InChI=1S/C17H16O4S/c1-10-2-4-12(5-3-10)22(19,20)9-11-8-13-14-6-7-15(21-14)16(13)17(11)18/h2-8,13-16H,9H2,1H3/t13-,14-,15+,16-/m0/s1.
What are the key properties of (1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 316.38 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 23255379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).