(2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide

C17H22O2S — CID 10708646

IUPAC(2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide
SMILESC=C(C)[C@@H]1CCC2=CCC3C=CC=CC([C@H]2C1)S3(=O)=O
InChIInChI=1S/C17H22O2S/c1-12(2)14-8-7-13-9-10-15-5-3-4-6-17(16(13)11-14)20(15,18)19/h3-6,9,14-17H,1,7-8,10-11H2,2H3/t14-,15?,16+,17?/m1/s1
InChIKeyIRXRUXCISSQCMR-GYXIZQIFSA-N
MW290.43 g/mol
LogP3.59
Rot. Bonds1

About (2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide

(2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide (PubChem CID 10708646) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is (2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide.

Molecular Properties

Compound Name(2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide
PubChem CID10708646
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name(2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide
SMILESC=C(C)[C@@H]1CCC2=CCC3C=CC=CC([C@H]2C1)S3(=O)=O
InChIInChI=1S/C17H22O2S/c1-12(2)14-8-7-13-9-10-15-5-3-4-6-17(16(13)11-14)20(15,18)19/h3-6,9,14-17H,1,7-8,10-11H2,2H3/t14-,15?,16+,17?/m1/s1
InChIKeyIRXRUXCISSQCMR-GYXIZQIFSA-N
XLogP3.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide?
The IUPAC name of (2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide (CID 10708646) is (2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide.
What is the SMILES notation for (2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide?
The canonical SMILES for (2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide is C=C(C)[C@@H]1CCC2=CCC3C=CC=CC([C@H]2C1)S3(=O)=O.
What is the InChIKey of (2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide?
The InChIKey is IRXRUXCISSQCMR-GYXIZQIFSA-N. The full InChI is InChI=1S/C17H22O2S/c1-12(2)14-8-7-13-9-10-15-5-3-4-6-17(16(13)11-14)20(15,18)19/h3-6,9,14-17H,1,7-8,10-11H2,2H3/t14-,15?,16+,17?/m1/s1.
What are the key properties of (2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide?
(2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide has a molecular weight of 290.43 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-prop-1-en-2-yl-15lambda6-thiatricyclo[8.4.1.02,7]pentadeca-7,11,13-triene 15,15-dioxide is sourced from PubChem (CID 10708646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).