5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide

C22H20O5S2 — CID 10788664

IUPAC5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide
SMILESCc1cc2c(cc1C(C)C)S(=O)(=O)c1ccccc1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C22H20O5S2/c1-14(2)16-13-22-18(12-15(16)3)27-17-8-4-5-9-19(17)28(23,24)20-10-6-7-11-21(20)29(22,25)26/h4-14H,1-3H3
InChIKeyNKHOSMQLJRDLFX-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.89
Rot. Bonds1

About 5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide

5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide (PubChem CID 10788664) has the molecular formula C22H20O5S2 and a molecular weight of 428.53 g/mol. Its IUPAC name is 5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide.

Molecular Properties

Compound Name5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide
PubChem CID10788664
Molecular FormulaC22H20O5S2
Molecular Weight428.53 g/mol
Exact Mass428.08
IUPAC Name5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide
SMILESCc1cc2c(cc1C(C)C)S(=O)(=O)c1ccccc1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C22H20O5S2/c1-14(2)16-13-22-18(12-15(16)3)27-17-8-4-5-9-19(17)28(23,24)20-10-6-7-11-21(20)29(22,25)26/h4-14H,1-3H3
InChIKeyNKHOSMQLJRDLFX-UHFFFAOYSA-N
XLogP4.89
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide with MolForge

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Related Compounds

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6-(2-methylbutan-2-yl)-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide
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CID 67863693
6-bromo-19-butan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3(8),4,6,10,12,14,18,20-nonaene 9,9,16,16-tetraoxide
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide?
The IUPAC name of 5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide (CID 10788664) is 5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide.
What is the SMILES notation for 5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide?
The canonical SMILES for 5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide is Cc1cc2c(cc1C(C)C)S(=O)(=O)c1ccccc1S(=O)(=O)c1ccccc1O2.
What is the InChIKey of 5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide?
The InChIKey is NKHOSMQLJRDLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5S2/c1-14(2)16-13-22-18(12-15(16)3)27-17-8-4-5-9-19(17)28(23,24)20-10-6-7-11-21(20)29(22,25)26/h4-14H,1-3H3.
What are the key properties of 5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide?
5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide has a molecular weight of 428.53 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-propan-2-yl-2-oxa-9λ6,16λ6-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene 9,9,16,16-tetraoxide is sourced from PubChem (CID 10788664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).