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

C17H18O4S — CID 23255381

IUPAC(1S,2S,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
SMILESCc1ccc(S(=O)(=O)CC2=C[C@H]3[C@H]([C@@H]4C=C[C@H]3O4)[C@@H]2O)cc1
InChIInChI=1S/C17H18O4S/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/h2-8,13-18H,9H2,1H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyPROVHPAVGATCRY-NQNKBUKLSA-N
MW318.39 g/mol
LogP1.64
Rot. Bonds3

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

(1S,2S,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol (PubChem CID 23255381) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is (1S,2S,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
PubChem CID23255381
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name(1S,2S,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
SMILESCc1ccc(S(=O)(=O)CC2=C[C@H]3[C@H]([C@@H]4C=C[C@H]3O4)[C@@H]2O)cc1
InChIInChI=1S/C17H18O4S/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/h2-8,13-18H,9H2,1H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeyPROVHPAVGATCRY-NQNKBUKLSA-N
XLogP1.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
The IUPAC name of (1S,2S,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol (CID 23255381) is (1S,2S,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol.
What is the SMILES notation for (1S,2S,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
The canonical SMILES for (1S,2S,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol is Cc1ccc(S(=O)(=O)CC2=C[C@H]3[C@H]([C@@H]4C=C[C@H]3O4)[C@@H]2O)cc1.
What is the InChIKey of (1S,2S,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
The InChIKey is PROVHPAVGATCRY-NQNKBUKLSA-N. The full InChI is InChI=1S/C17H18O4S/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/h2-8,13-18H,9H2,1H3/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of (1S,2S,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
(1S,2S,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol has a molecular weight of 318.39 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6S,7R)-4-[(4-methylphenyl)sulfonylmethyl]-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-ol is sourced from PubChem (CID 23255381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).