2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]ethyl methanesulfonate

C13H24O6S — CID 59906162

IUPAC2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]ethyl methanesulfonate
SMILESC[C@H]1CO[C@H]([C@H]2COC(C)(C)O2)[C@H]1CCOS(C)(=O)=O
InChIInChI=1S/C13H24O6S/c1-9-7-16-12(11-8-17-13(2,3)19-11)10(9)5-6-18-20(4,14)15/h9-12H,5-8H2,1-4H3/t9-,10-,11+,12-/m0/s1
InChIKeyLCVKDEXOBFTJKP-YFKTTZPYSA-N
MW308.40 g/mol
LogP1.16
Rot. Bonds5

About 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]ethyl methanesulfonate

2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]ethyl methanesulfonate (PubChem CID 59906162) has the molecular formula C13H24O6S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]ethyl methanesulfonate
PubChem CID59906162
Molecular FormulaC13H24O6S
Molecular Weight308.40 g/mol
Exact Mass308.13
IUPAC Name2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]ethyl methanesulfonate
SMILESC[C@H]1CO[C@H]([C@H]2COC(C)(C)O2)[C@H]1CCOS(C)(=O)=O
InChIInChI=1S/C13H24O6S/c1-9-7-16-12(11-8-17-13(2,3)19-11)10(9)5-6-18-20(4,14)15/h9-12H,5-8H2,1-4H3/t9-,10-,11+,12-/m0/s1
InChIKeyLCVKDEXOBFTJKP-YFKTTZPYSA-N
XLogP1.16
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 86615867
2-(oxiran-2-yl)ethyl methanesulfonate
CID 12689934
[(3S,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate
CID 10951276
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 160799627
2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl methanesulfonate
CID 145095983
[(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate
CID 11122112
[(3R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] methanesulfonate
CID 22845692
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate
CID 59158516
2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate
CID 22639903
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10872063
[(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 16757856

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]ethyl methanesulfonate (CID 59906162) is 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]ethyl methanesulfonate is C[C@H]1CO[C@H]([C@H]2COC(C)(C)O2)[C@H]1CCOS(C)(=O)=O.
What is the InChIKey of 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]ethyl methanesulfonate?
The InChIKey is LCVKDEXOBFTJKP-YFKTTZPYSA-N. The full InChI is InChI=1S/C13H24O6S/c1-9-7-16-12(11-8-17-13(2,3)19-11)10(9)5-6-18-20(4,14)15/h9-12H,5-8H2,1-4H3/t9-,10-,11+,12-/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]ethyl methanesulfonate?
2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]ethyl methanesulfonate has a molecular weight of 308.40 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 59906162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).