(1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide

C12H20O5S — CID 135042904

IUPAC(1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3CS(=O)C[C@@H]2O1
InChIInChI=1S/C12H20O5S/c1-11(2)14-7-5-18(13)6-8-10(9(7)16-11)17-12(3,4)15-8/h7-10H,5-6H2,1-4H3/t7-,8+,9-,10-,18?/m1/s1
InChIKeyIWLVKHUWFRPRJC-XNPISCIKSA-N
MW276.35 g/mol
LogP0.79
Rot. Bonds

About (1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide

(1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide (PubChem CID 135042904) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is (1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide.

Molecular Properties

Compound Name(1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide
PubChem CID135042904
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name(1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3CS(=O)C[C@@H]2O1
InChIInChI=1S/C12H20O5S/c1-11(2)14-7-5-18(13)6-8-10(9(7)16-11)17-12(3,4)15-8/h7-10H,5-6H2,1-4H3/t7-,8+,9-,10-,18?/m1/s1
InChIKeyIWLVKHUWFRPRJC-XNPISCIKSA-N
XLogP0.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide?
The IUPAC name of (1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide (CID 135042904) is (1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide.
What is the SMILES notation for (1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide?
The canonical SMILES for (1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide is CC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3CS(=O)C[C@@H]2O1.
What is the InChIKey of (1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide?
The InChIKey is IWLVKHUWFRPRJC-XNPISCIKSA-N. The full InChI is InChI=1S/C12H20O5S/c1-11(2)14-7-5-18(13)6-8-10(9(7)16-11)17-12(3,4)15-8/h7-10H,5-6H2,1-4H3/t7-,8+,9-,10-,18?/m1/s1.
What are the key properties of (1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide?
(1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide has a molecular weight of 276.35 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,10R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8λ4-thiatricyclo[8.3.0.02,6]tridecane 8-oxide is sourced from PubChem (CID 135042904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).