(1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide

C24H20O3S — CID 98554881

IUPAC(1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide
SMILESO=S1(=O)C[C@H]2[C@H](C1)[C@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H20O3S/c25-28(26)15-21-22(16-28)24(18-11-5-2-6-12-18)20-14-8-7-13-19(20)23(21,27-24)17-9-3-1-4-10-17/h1-14,21-22H,15-16H2/t21-,22-,23+,24+/m0/s1
InChIKeyPCFRRWOHRVAVDS-CJRSTVEYSA-N
MW388.49 g/mol
LogP3.88
Rot. Bonds2

About (1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide

(1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide (PubChem CID 98554881) has the molecular formula C24H20O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is (1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide.

Molecular Properties

Compound Name(1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide
PubChem CID98554881
Molecular FormulaC24H20O3S
Molecular Weight388.49 g/mol
Exact Mass388.11
IUPAC Name(1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide
SMILESO=S1(=O)C[C@H]2[C@H](C1)[C@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H20O3S/c25-28(26)15-21-22(16-28)24(18-11-5-2-6-12-18)20-14-8-7-13-19(20)23(21,27-24)17-9-3-1-4-10-17/h1-14,21-22H,15-16H2/t21-,22-,23+,24+/m0/s1
InChIKeyPCFRRWOHRVAVDS-CJRSTVEYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide with MolForge

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Related Compounds

1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-triene
CID 3757880
3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide
CID 117071010
1-[(1R,8S,9S,12R)-1,8-diphenyl-13-oxa-10-azatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-trien-10-yl]ethanone
CID 11824737
(1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene
CID 177491347
1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarbonitrile
CID 22016377
(1S,2S,3R,8S,9R,10R)-1,10-diphenyl-17-oxapentacyclo[8.6.1.02,9.03,8.011,16]heptadeca-4,6,11,13,15-pentaene
CID 13272549
(2S,6S,7R)-1,8-diphenylspiro[15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-4,9,11,13-tetraene-6,2'-oxirane]-3-one
CID 117070988
tert-butyl-[[(2S,5R,7S,10S)-1,11-diphenyl-18-oxapentacyclo[9.6.1.02,10.05,7.012,17]octadeca-12,14,16-trien-6-yl]methoxy]-dimethylsilane
CID 132937477
[(1S,2S,3S,4R,5R,6S,7S,8S)-5-(benzenesulfonyl)-1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-trien-4-yl]-trimethylsilane
CID 125033909
(1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione
CID 102353746
(1S,8R,9R,10S)-9-fluoro-10-(4-fluorophenyl)-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 11058671
(1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane
CID 101105707

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide?
The IUPAC name of (1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide (CID 98554881) is (1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide.
What is the SMILES notation for (1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide?
The canonical SMILES for (1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide is O=S1(=O)C[C@H]2[C@H](C1)[C@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21.
What is the InChIKey of (1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide?
The InChIKey is PCFRRWOHRVAVDS-CJRSTVEYSA-N. The full InChI is InChI=1S/C24H20O3S/c25-28(26)15-21-22(16-28)24(18-11-5-2-6-12-18)20-14-8-7-13-19(20)23(21,27-24)17-9-3-1-4-10-17/h1-14,21-22H,15-16H2/t21-,22-,23+,24+/m0/s1.
What are the key properties of (1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide?
(1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide has a molecular weight of 388.49 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide is sourced from PubChem (CID 98554881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).