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

C17H16O2S — CID 23255385

IUPAC(1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(CSCc2ccccc2)=C[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C17H16O2S/c18-17-12(10-20-9-11-4-2-1-3-5-11)8-13-14-6-7-15(19-14)16(13)17/h1-8,13-16H,9-10H2/t13-,14-,15+,16-/m0/s1
InChIKeyPXNAQMOZDSXIOY-JONQDZQNSA-N
MW284.38 g/mol
LogP3.00
Rot. Bonds4

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

(1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 23255385) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID23255385
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name(1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(CSCc2ccccc2)=C[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C17H16O2S/c18-17-12(10-20-9-11-4-2-1-3-5-11)8-13-14-6-7-15(19-14)16(13)17/h1-8,13-16H,9-10H2/t13-,14-,15+,16-/m0/s1
InChIKeyPXNAQMOZDSXIOY-JONQDZQNSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

4-Phenylthiomethyl-exo-10-oxatricyclo(5,2,1,0,(2,6))deca-4,8-dien-3-one
CID 595110
4-(1-Benzylthio-1-methylethyl)-3-methyl-2-methylene-4-butanolide
CID 19378117
5-(2-Benzylsulfanylpropan-2-yl)-3-ethylideneoxolan-2-one
CID 54018867
(3R,3aR,7aR)-3-phenylmethoxy-3,3a,4,7a-tetrahydro-2H-1-benzothiophen-5-one
CID 10912263
(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-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
(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
2-[(1S,2S,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone
CID 25187087
2-[(1S,2R,5R,7S)-10-oxa-3-thiatricyclo[5.2.1.01,5]dec-8-en-2-yl]-1-phenylethanone
CID 25187088

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 23255385) is (1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C(CSCc2ccccc2)=C[C@@H]2[C@H]1[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is PXNAQMOZDSXIOY-JONQDZQNSA-N. The full InChI is InChI=1S/C17H16O2S/c18-17-12(10-20-9-11-4-2-1-3-5-11)8-13-14-6-7-15(19-14)16(13)17/h1-8,13-16H,9-10H2/t13-,14-,15+,16-/m0/s1.
What are the key properties of (1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 284.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-(benzylsulfanylmethyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 23255385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).