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

C13H22O8S — CID 10569008

IUPAC[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl methanesulfonate
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(C)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C13H22O8S/c1-11(2)18-8-6-16-13(7-17-22(5,14)15)10(9(8)19-11)20-12(3,4)21-13/h8-10H,6-7H2,1-5H3/t8-,9-,10+,13+/m1/s1
InChIKeyGYYDSWVRSOBLIU-DNJQJEMRSA-N
MW338.38 g/mol
LogP0.36
Rot. Bonds3

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

[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl methanesulfonate (PubChem CID 10569008) has the molecular formula C13H22O8S and a molecular weight of 338.38 g/mol. Its IUPAC name is [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl methanesulfonate
PubChem CID10569008
Molecular FormulaC13H22O8S
Molecular Weight338.38 g/mol
Exact Mass338.10
IUPAC Name[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl methanesulfonate
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(C)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C13H22O8S/c1-11(2)18-8-6-16-13(7-17-22(5,14)15)10(9(8)19-11)20-12(3,4)21-13/h8-10H,6-7H2,1-5H3/t8-,9-,10+,13+/m1/s1
InChIKeyGYYDSWVRSOBLIU-DNJQJEMRSA-N
XLogP0.36
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl methanesulfonate?
The IUPAC name of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl methanesulfonate (CID 10569008) is [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl methanesulfonate.
What is the SMILES notation for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl methanesulfonate?
The canonical SMILES for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl methanesulfonate is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(C)(=O)=O)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl methanesulfonate?
The InChIKey is GYYDSWVRSOBLIU-DNJQJEMRSA-N. The full InChI is InChI=1S/C13H22O8S/c1-11(2)18-8-6-16-13(7-17-22(5,14)15)10(9(8)19-11)20-12(3,4)21-13/h8-10H,6-7H2,1-5H3/t8-,9-,10+,13+/m1/s1.
What are the key properties of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl methanesulfonate?
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl methanesulfonate has a molecular weight of 338.38 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl methanesulfonate is sourced from PubChem (CID 10569008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).