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

C17H16O5S — CID 23255366

IUPAC(1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCc1ccc(S(=O)(=O)CC2=C(O)[C@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3O2)cc1
InChIInChI=1S/C17H16O5S/c1-9-2-4-10(5-3-9)23(20,21)8-11-16(18)14-12-6-7-13(22-12)15(14)17(11)19/h2-7,12-15,18H,8H2,1H3/t12-,13+,14-,15+/m1/s1
InChIKeyURJLUBYOOGSFPS-BARDWOONSA-N
MW332.38 g/mol
LogP1.73
Rot. Bonds3

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

(1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 23255366) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is (1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID23255366
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Name(1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCc1ccc(S(=O)(=O)CC2=C(O)[C@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3O2)cc1
InChIInChI=1S/C17H16O5S/c1-9-2-4-10(5-3-9)23(20,21)8-11-16(18)14-12-6-7-13(22-12)15(14)17(11)19/h2-7,12-15,18H,8H2,1H3/t12-,13+,14-,15+/m1/s1
InChIKeyURJLUBYOOGSFPS-BARDWOONSA-N
XLogP1.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-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
(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-[(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
(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
(1S,2S,3S,6S,7R)-5-ethoxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 23255380
(1S,2S,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 23255381
[(1S,2R,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-yl] acetate
CID 23255382

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (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) is (1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is Cc1ccc(S(=O)(=O)CC2=C(O)[C@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3O2)cc1.
What is the InChIKey of (1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is URJLUBYOOGSFPS-BARDWOONSA-N. The full InChI is InChI=1S/C17H16O5S/c1-9-2-4-10(5-3-9)23(20,21)8-11-16(18)14-12-6-7-13(22-12)15(14)17(11)19/h2-7,12-15,18H,8H2,1H3/t12-,13+,14-,15+/m1/s1.
What are the key properties of (1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 332.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-5-hydroxy-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 23255366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).