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

C17H16O3S — CID 23255377

IUPAC(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(CSCc2ccccc2)=C(O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C17H16O3S/c18-16-11(9-21-8-10-4-2-1-3-5-10)17(19)15-13-7-6-12(20-13)14(15)16/h1-7,12-15,18H,8-9H2/t12-,13+,14-,15+/m1/s1
InChIKeyDQRBJFSPZMVXET-BARDWOONSA-N
MW300.38 g/mol
LogP2.88
Rot. Bonds4

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

(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 23255377) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID23255377
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(CSCc2ccccc2)=C(O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C17H16O3S/c18-16-11(9-21-8-10-4-2-1-3-5-10)17(19)15-13-7-6-12(20-13)14(15)16/h1-7,12-15,18H,8-9H2/t12-,13+,14-,15+/m1/s1
InChIKeyDQRBJFSPZMVXET-BARDWOONSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
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-(methylsulfanylmethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 68079377
(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
(1S,2R,6S,7R)-5-hydroxy-1-methyl-9-methylsulfanyl-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 68079716
S-[[(1R,2S,6R,7S)-5-hydroxy-3-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-1-yl]methyl] ethanethioate
CID 88581314
(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 (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 23255377) is (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-hydroxy-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-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C(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-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is DQRBJFSPZMVXET-BARDWOONSA-N. The full InChI is InChI=1S/C17H16O3S/c18-16-11(9-21-8-10-4-2-1-3-5-10)17(19)15-13-7-6-12(20-13)14(15)16/h1-7,12-15,18H,8-9H2/t12-,13+,14-,15+/m1/s1.
What are the key properties of (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 300.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-(benzylsulfanylmethyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 23255377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).