(1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide

C17H24O2S — CID 155929175

IUPAC(1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide
SMILESO=S1(=O)[C@@H]2CCC/C=C\[C@H]3C[C@H]4/C=C\CCC[C@H]1[C@H]4[C@@H]23
InChIInChI=1S/C17H24O2S/c18-20(19)14-9-5-1-3-7-12-11-13-8-4-2-6-10-15(20)17(13)16(12)14/h3-4,7-8,12-17H,1-2,5-6,9-11H2/b7-3-,8-4-/t12-,13+,14+,15-,16+,17-
InChIKeyAUTYTGSEWLEUND-CEHGPWPFSA-N
MW292.44 g/mol
LogP3.50
Rot. Bonds

About (1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide

(1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide (PubChem CID 155929175) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is (1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide.

Molecular Properties

Compound Name(1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide
PubChem CID155929175
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name(1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide
SMILESO=S1(=O)[C@@H]2CCC/C=C\[C@H]3C[C@H]4/C=C\CCC[C@H]1[C@H]4[C@@H]23
InChIInChI=1S/C17H24O2S/c18-20(19)14-9-5-1-3-7-12-11-13-8-4-2-6-10-15(20)17(13)16(12)14/h3-4,7-8,12-17H,1-2,5-6,9-11H2/b7-3-,8-4-/t12-,13+,14+,15-,16+,17-
InChIKeyAUTYTGSEWLEUND-CEHGPWPFSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide with MolForge

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Related Compounds

4,7-Methanobenzo(b)thiophene, 2,3,3a,4,7,7a-hexahydro-1,1-dioxide, (3aalpha,4alpha,7alpha,7aalpha)-
CID 145259
4,7-Methanobenzo[c]thiophene, 1,3,3a,4,7,7a-hexahydro-2,2-dioxide
CID 145022
(2R,6S)-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 21122530
1,3-Diallyl-1,3,3a,4,7,7a-hexahydro-4,7-methano-2-benzothiophene 2,2-dioxide
CID 122205113
(1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide
CID 122205117
(1S,6S,8R,13R,14S,15R)-7lambda6-thiatetracyclo[11.2.1.06,15.08,14]hexadeca-2,11-diene 7,7-dioxide
CID 122205119
(3S)-3-[(Z)-hept-1-enyl]-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 134887074
(3S)-3-[(E)-hept-1-enyl]-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 134887383
(2R,3S,5R,6S)-3,5-bis(prop-2-enyl)-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 155929168
(1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2lambda6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide
CID 155929169
(2S,3R,5S,6R)-3,5-bis(pent-4-enyl)-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 155929170
(1S,3R,3aS,4R,6S,6aR)-4,6-bis(ethenyl)-1,3-bis(pent-4-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide
CID 155929172

Frequently Asked Questions

What is the IUPAC name of (1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide?
The IUPAC name of (1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide (CID 155929175) is (1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide.
What is the SMILES notation for (1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide?
The canonical SMILES for (1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide is O=S1(=O)[C@@H]2CCC/C=C\[C@H]3C[C@H]4/C=C\CCC[C@H]1[C@H]4[C@@H]23.
What is the InChIKey of (1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide?
The InChIKey is AUTYTGSEWLEUND-CEHGPWPFSA-N. The full InChI is InChI=1S/C17H24O2S/c18-20(19)14-9-5-1-3-7-12-11-13-8-4-2-6-10-15(20)17(13)16(12)14/h3-4,7-8,12-17H,1-2,5-6,9-11H2/b7-3-,8-4-/t12-,13+,14+,15-,16+,17-.
What are the key properties of (1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide?
(1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide has a molecular weight of 292.44 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,7S,9R,13Z,15R,16S,17R)-8λ6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide is sourced from PubChem (CID 155929175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).