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

C12H21O5S+ — CID 135042837

IUPAC(1S,2S,6S,10R)-8-hydroxy-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thioniatricyclo[8.3.0.02,6]tridecane
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C[S+](O)C[C@@H]2O1
InChIInChI=1S/C12H21O5S/c1-11(2)14-7-5-18(13)6-8-10(9(7)16-11)17-12(3,4)15-8/h7-10,13H,5-6H2,1-4H3/q+1/t7-,8+,9-,10-,18?/m1/s1
InChIKeyBPUUJZQGCICQBL-XNPISCIKSA-N
MW277.36 g/mol
LogP1.13
Rot. Bonds

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

(1S,2S,6S,10R)-8-hydroxy-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thioniatricyclo[8.3.0.02,6]tridecane (PubChem CID 135042837) has the molecular formula C12H21O5S+ and a molecular weight of 277.36 g/mol. Its IUPAC name is (1S,2S,6S,10R)-8-hydroxy-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thioniatricyclo[8.3.0.02,6]tridecane.

Molecular Properties

Compound Name(1S,2S,6S,10R)-8-hydroxy-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thioniatricyclo[8.3.0.02,6]tridecane
PubChem CID135042837
Molecular FormulaC12H21O5S+
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name(1S,2S,6S,10R)-8-hydroxy-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thioniatricyclo[8.3.0.02,6]tridecane
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C[S+](O)C[C@@H]2O1
InChIInChI=1S/C12H21O5S/c1-11(2)14-7-5-18(13)6-8-10(9(7)16-11)17-12(3,4)15-8/h7-10,13H,5-6H2,1-4H3/q+1/t7-,8+,9-,10-,18?/m1/s1
InChIKeyBPUUJZQGCICQBL-XNPISCIKSA-N
XLogP1.13
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,10R)-8-hydroxy-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thioniatricyclo[8.3.0.02,6]tridecane?
The IUPAC name of (1S,2S,6S,10R)-8-hydroxy-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thioniatricyclo[8.3.0.02,6]tridecane (CID 135042837) is (1S,2S,6S,10R)-8-hydroxy-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thioniatricyclo[8.3.0.02,6]tridecane.
What is the SMILES notation for (1S,2S,6S,10R)-8-hydroxy-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thioniatricyclo[8.3.0.02,6]tridecane?
The canonical SMILES for (1S,2S,6S,10R)-8-hydroxy-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thioniatricyclo[8.3.0.02,6]tridecane is CC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C[S+](O)C[C@@H]2O1.
What is the InChIKey of (1S,2S,6S,10R)-8-hydroxy-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thioniatricyclo[8.3.0.02,6]tridecane?
The InChIKey is BPUUJZQGCICQBL-XNPISCIKSA-N. The full InChI is InChI=1S/C12H21O5S/c1-11(2)14-7-5-18(13)6-8-10(9(7)16-11)17-12(3,4)15-8/h7-10,13H,5-6H2,1-4H3/q+1/t7-,8+,9-,10-,18?/m1/s1.
What are the key properties of (1S,2S,6S,10R)-8-hydroxy-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thioniatricyclo[8.3.0.02,6]tridecane?
(1S,2S,6S,10R)-8-hydroxy-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thioniatricyclo[8.3.0.02,6]tridecane has a molecular weight of 277.36 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,10R)-8-hydroxy-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thioniatricyclo[8.3.0.02,6]tridecane is sourced from PubChem (CID 135042837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).