(11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide

C18H16O4S2 — CID 10882916

IUPAC(11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide
SMILESO=S1(=O)c2ccccc2S(=O)(=O)C23[C@H]4C=C[C@H](C4)C21[C@@H]1C=C[C@H]3C1
InChIInChI=1S/C18H16O4S2/c19-23(20)15-3-1-2-4-16(15)24(21,22)18-13-7-5-11(9-13)17(18,23)12-6-8-14(18)10-12/h1-8,11-14H,9-10H2/t11-,12-,13+,14+,17?,18?
InChIKeyQUNGEXWRIQIPCK-MOJKSZPDSA-N
MW360.46 g/mol
LogP2.14
Rot. Bonds

About (11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide

(11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide (PubChem CID 10882916) has the molecular formula C18H16O4S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide.

Molecular Properties

Compound Name(11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide
PubChem CID10882916
Molecular FormulaC18H16O4S2
Molecular Weight360.46 g/mol
Exact Mass360.05
IUPAC Name(11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide
SMILESO=S1(=O)c2ccccc2S(=O)(=O)C23[C@H]4C=C[C@H](C4)C21[C@@H]1C=C[C@H]3C1
InChIInChI=1S/C18H16O4S2/c19-23(20)15-3-1-2-4-16(15)24(21,22)18-13-7-5-11(9-13)17(18,23)12-6-8-14(18)10-12/h1-8,11-14H,9-10H2/t11-,12-,13+,14+,17?,18?
InChIKeyQUNGEXWRIQIPCK-MOJKSZPDSA-N
XLogP2.14
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide with MolForge

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Related Compounds

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CID 99641371
pentacyclo[8.4.4.111,14.01,10.03,8]nonadeca-3,5,7,12-tetraene-2,9,15,18-tetrone
CID 56695141
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CID 147206172
spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclopropane] 1,1-dioxide
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1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
CID 10500043
2,1lambda6,3lambda6-benzoxadithiole 1,1,3,3-tetraoxide
CID 613180
3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
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CID 58521880
(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 94848528
1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one
CID 115097213
cyclopropyl-(5,5-dioxophenothiazin-10-yl)methanone
CID 66507618
(1R,10R,11R,14R)-9,9-dimethoxy-15-oxapentacyclo[8.4.1.111,14.01,10.03,8]hexadeca-3,5,7,12-tetraen-2-one
CID 98556781

Frequently Asked Questions

What is the IUPAC name of (11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide?
The IUPAC name of (11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide (CID 10882916) is (11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide.
What is the SMILES notation for (11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide?
The canonical SMILES for (11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide is O=S1(=O)c2ccccc2S(=O)(=O)C23[C@H]4C=C[C@H](C4)C21[C@@H]1C=C[C@H]3C1.
What is the InChIKey of (11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide?
The InChIKey is QUNGEXWRIQIPCK-MOJKSZPDSA-N. The full InChI is InChI=1S/C18H16O4S2/c19-23(20)15-3-1-2-4-16(15)24(21,22)18-13-7-5-11(9-13)17(18,23)12-6-8-14(18)10-12/h1-8,11-14H,9-10H2/t11-,12-,13+,14+,17?,18?.
What are the key properties of (11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide?
(11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide has a molecular weight of 360.46 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14S,15S,18R)-2λ6,9λ6-dithiahexacyclo[8.4.4.111,14.115,18.01,10.03,8]icosa-3,5,7,12,16-pentaene 2,2,9,9-tetraoxide is sourced from PubChem (CID 10882916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).