(1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane

C12H20O4S — CID 58747858

IUPAC(1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane
SMILESCC1(C)OC[C@@H]2SC[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C12H20O4S/c1-11(2)13-5-8-10(16-11)9-7(6-17-8)14-12(3,4)15-9/h7-10H,5-6H2,1-4H3/t7-,8+,9-,10-/m1/s1
InChIKeyWYUMPMYULLFBMX-UTINFBMNSA-N
MW260.35 g/mol
LogP1.77
Rot. Bonds

About (1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane

(1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane (PubChem CID 58747858) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is (1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name(1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane
PubChem CID58747858
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name(1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane
SMILESCC1(C)OC[C@@H]2SC[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C12H20O4S/c1-11(2)13-5-8-10(16-11)9-7(6-17-8)14-12(3,4)15-9/h7-10H,5-6H2,1-4H3/t7-,8+,9-,10-/m1/s1
InChIKeyWYUMPMYULLFBMX-UTINFBMNSA-N
XLogP1.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of (1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane (CID 58747858) is (1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for (1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for (1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane is CC1(C)OC[C@@H]2SC[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1.
What is the InChIKey of (1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane?
The InChIKey is WYUMPMYULLFBMX-UTINFBMNSA-N. The full InChI is InChI=1S/C12H20O4S/c1-11(2)13-5-8-10(16-11)9-7(6-17-8)14-12(3,4)15-9/h7-10H,5-6H2,1-4H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of (1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane?
(1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane has a molecular weight of 260.35 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,9S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 58747858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).