(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C19H20O3S — CID 23255374

IUPAC(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCCOC1=C(CSCc2ccccc2)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C19H20O3S/c1-2-21-19-13(11-23-10-12-6-4-3-5-7-12)18(20)16-14-8-9-15(22-14)17(16)19/h3-9,14-17H,2,10-11H2,1H3/t14-,15+,16-,17+/m0/s1
InChIKeyPRWQALXKZNQTOD-VVLHAWIVSA-N
MW328.43 g/mol
LogP3.36
Rot. Bonds6

About (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 23255374) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID23255374
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCCOC1=C(CSCc2ccccc2)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C19H20O3S/c1-2-21-19-13(11-23-10-12-6-4-3-5-7-12)18(20)16-14-8-9-15(22-14)17(16)19/h3-9,14-17H,2,10-11H2,1H3/t14-,15+,16-,17+/m0/s1
InChIKeyPRWQALXKZNQTOD-VVLHAWIVSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.36
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
(1R,2S,6R,7S)-5-hydroxy-1-(propan-2-ylsulfanylmethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 68079381
6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one
CID 135196567
(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)-5-hydroxy-4-(phenylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255376
(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255377
(1R,2S,6R,7S)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 23255379

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 23255374) is (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is CCOC1=C(CSCc2ccccc2)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is PRWQALXKZNQTOD-VVLHAWIVSA-N. The full InChI is InChI=1S/C19H20O3S/c1-2-21-19-13(11-23-10-12-6-4-3-5-7-12)18(20)16-14-8-9-15(22-14)17(16)19/h3-9,14-17H,2,10-11H2,1H3/t14-,15+,16-,17+/m0/s1.
What are the key properties of (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 328.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-ethoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 23255374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).