[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate

C13H26O8S — CID 160799627

IUPAC[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)OC[C@H](CO)O1.CC1(C)OC[C@H](COS(C)(=O)=O)O1
InChIInChI=1S/C7H14O5S.C6H12O3/c1-7(2)10-4-6(12-7)5-11-13(3,8)9;1-6(2)8-4-5(3-7)9-6/h6H,4-5H2,1-3H3;5,7H,3-4H2,1-2H3/t6-;5-/m10/s1
InChIKeySCXAQFJJNUSSBS-QXKGMTIRSA-N
MW342.41 g/mol
LogP0.24
Rot. Bonds4

About [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 160799627) has the molecular formula C13H26O8S and a molecular weight of 342.41 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID160799627
Molecular FormulaC13H26O8S
Molecular Weight342.41 g/mol
Exact Mass342.13
IUPAC Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)OC[C@H](CO)O1.CC1(C)OC[C@H](COS(C)(=O)=O)O1
InChIInChI=1S/C7H14O5S.C6H12O3/c1-7(2)10-4-6(12-7)5-11-13(3,8)9;1-6(2)8-4-5(3-7)9-6/h6H,4-5H2,1-3H3;5,7H,3-4H2,1-2H3/t6-;5-/m10/s1
InChIKeySCXAQFJJNUSSBS-QXKGMTIRSA-N
XLogP0.24
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 160799627) is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is CC1(C)OC[C@H](CO)O1.CC1(C)OC[C@H](COS(C)(=O)=O)O1.
What is the InChIKey of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is SCXAQFJJNUSSBS-QXKGMTIRSA-N. The full InChI is InChI=1S/C7H14O5S.C6H12O3/c1-7(2)10-4-6(12-7)5-11-13(3,8)9;1-6(2)8-4-5(3-7)9-6/h6H,4-5H2,1-3H3;5,7H,3-4H2,1-2H3/t6-;5-/m10/s1.
What are the key properties of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 342.41 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 160799627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).