(1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane

C22H36O2S2 — CID 11732035

IUPAC(1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane
SMILESCC1(C)[C@H]2C[C@@H]3SCS[C@H]4C[C@H]5C[C@@H]([C@@H]4COCOC[C@H]3[C@@H]1C2)C5(C)C
InChIInChI=1S/C22H36O2S2/c1-21(2)13-5-17(21)15-9-23-11-24-10-16-18-6-14(22(18,3)4)8-20(16)26-12-25-19(15)7-13/h13-20H,5-12H2,1-4H3/t13-,14-,15+,16+,17+,18+,19+,20+/m1/s1
InChIKeyQRVJNSHOHNNOJO-GSDNACIXSA-N
MW396.66 g/mol
LogP5.52
Rot. Bonds

About (1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane

(1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane (PubChem CID 11732035) has the molecular formula C22H36O2S2 and a molecular weight of 396.66 g/mol. Its IUPAC name is (1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane.

Molecular Properties

Compound Name(1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane
PubChem CID11732035
Molecular FormulaC22H36O2S2
Molecular Weight396.66 g/mol
Exact Mass396.22
IUPAC Name(1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane
SMILESCC1(C)[C@H]2C[C@@H]3SCS[C@H]4C[C@H]5C[C@@H]([C@@H]4COCOC[C@H]3[C@@H]1C2)C5(C)C
InChIInChI=1S/C22H36O2S2/c1-21(2)13-5-17(21)15-9-23-11-24-10-16-18-6-14(22(18,3)4)8-20(16)26-12-25-19(15)7-13/h13-20H,5-12H2,1-4H3/t13-,14-,15+,16+,17+,18+,19+,20+/m1/s1
InChIKeyQRVJNSHOHNNOJO-GSDNACIXSA-N
XLogP5.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane?
The IUPAC name of (1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane (CID 11732035) is (1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane.
What is the SMILES notation for (1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane?
The canonical SMILES for (1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane is CC1(C)[C@H]2C[C@@H]3SCS[C@H]4C[C@H]5C[C@@H]([C@@H]4COCOC[C@H]3[C@@H]1C2)C5(C)C.
What is the InChIKey of (1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane?
The InChIKey is QRVJNSHOHNNOJO-GSDNACIXSA-N. The full InChI is InChI=1S/C22H36O2S2/c1-21(2)13-5-17(21)15-9-23-11-24-10-16-18-6-14(22(18,3)4)8-20(16)26-12-25-19(15)7-13/h13-20H,5-12H2,1-4H3/t13-,14-,15+,16+,17+,18+,19+,20+/m1/s1.
What are the key properties of (1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane?
(1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane has a molecular weight of 396.66 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8R,9S,11R,13S,17S,19R)-10,10,20,20-tetramethyl-4,6-dioxa-14,16-dithiapentacyclo[17.1.1.19,11.02,17.08,13]docosane is sourced from PubChem (CID 11732035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).