[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol

C12H20O5S — CID 10707610

IUPAC[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CS)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H20O5S/c1-11(2)14-7-6(5-18)13-10-9(8(7)15-11)16-12(3,4)17-10/h6-10,18H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1
InChIKeyAGGBVTQMMNRHMZ-SOYHJAILSA-N
MW276.35 g/mol
LogP1.31
Rot. Bonds1

About [(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol

[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol (PubChem CID 10707610) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is [(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol.

Molecular Properties

Compound Name[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol
PubChem CID10707610
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CS)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H20O5S/c1-11(2)14-7-6(5-18)13-10-9(8(7)15-11)16-12(3,4)17-10/h6-10,18H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1
InChIKeyAGGBVTQMMNRHMZ-SOYHJAILSA-N
XLogP1.31
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol?
The IUPAC name of [(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol (CID 10707610) is [(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol.
What is the SMILES notation for [(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol?
The canonical SMILES for [(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CS)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of [(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol?
The InChIKey is AGGBVTQMMNRHMZ-SOYHJAILSA-N. The full InChI is InChI=1S/C12H20O5S/c1-11(2)14-7-6(5-18)13-10-9(8(7)15-11)16-12(3,4)17-10/h6-10,18H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1.
What are the key properties of [(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol?
[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol has a molecular weight of 276.35 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol is sourced from PubChem (CID 10707610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).