[(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

C16H26O6S — CID 10521526

IUPAC[(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)OC[C@@]1(CO)CCCO1)C(=O)C2
InChIInChI=1S/C16H26O6S/c1-14(2)12-4-6-16(14,13(18)8-12)11-23(19,20)22-10-15(9-17)5-3-7-21-15/h12,17H,3-11H2,1-2H3/t12-,15+,16-/m1/s1
InChIKeyQONXDQDSLLCURN-UHOFOFEASA-N
MW346.45 g/mol
LogP1.27
Rot. Bonds6

About [(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

[(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (PubChem CID 10521526) has the molecular formula C16H26O6S and a molecular weight of 346.45 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
PubChem CID10521526
Molecular FormulaC16H26O6S
Molecular Weight346.45 g/mol
Exact Mass346.15
IUPAC Name[(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)OC[C@@]1(CO)CCCO1)C(=O)C2
InChIInChI=1S/C16H26O6S/c1-14(2)12-4-6-16(14,13(18)8-12)11-23(19,20)22-10-15(9-17)5-3-7-21-15/h12,17H,3-11H2,1-2H3/t12-,15+,16-/m1/s1
InChIKeyQONXDQDSLLCURN-UHOFOFEASA-N
XLogP1.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The IUPAC name of [(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (CID 10521526) is [(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The canonical SMILES for [(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)OC[C@@]1(CO)CCCO1)C(=O)C2.
What is the InChIKey of [(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The InChIKey is QONXDQDSLLCURN-UHOFOFEASA-N. The full InChI is InChI=1S/C16H26O6S/c1-14(2)12-4-6-16(14,13(18)8-12)11-23(19,20)22-10-15(9-17)5-3-7-21-15/h12,17H,3-11H2,1-2H3/t12-,15+,16-/m1/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
[(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate has a molecular weight of 346.45 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)oxolan-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is sourced from PubChem (CID 10521526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).