[(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate

C16H24O6S — CID 46218132

IUPAC[(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOCO[C@H]1C[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@H](C)C1
InChIInChI=1S/C16H24O6S/c1-12-4-6-16(7-5-12)23(17,18)21-10-15-9-14(20-11-19-3)8-13(2)22-15/h4-7,13-15H,8-11H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyGIGRHEPUKZSJFJ-ZNMIVQPWSA-N
MW344.43 g/mol
LogP2.26
Rot. Bonds7

About [(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate

[(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 46218132) has the molecular formula C16H24O6S and a molecular weight of 344.43 g/mol. Its IUPAC name is [(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID46218132
Molecular FormulaC16H24O6S
Molecular Weight344.43 g/mol
Exact Mass344.13
IUPAC Name[(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOCO[C@H]1C[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@H](C)C1
InChIInChI=1S/C16H24O6S/c1-12-4-6-16(7-5-12)23(17,18)21-10-15-9-14(20-11-19-3)8-13(2)22-15/h4-7,13-15H,8-11H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyGIGRHEPUKZSJFJ-ZNMIVQPWSA-N
XLogP2.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
(4R-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethyl bis(toluene-p-sulphonate)
CID 97446
(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 275953
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
(S)-(1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 57722840
(Tetrahydro-2H-pyran-4-yl)methyl 4-methylbenzenesulfonate
CID 19077576
Toluene-4-sulfonic acid 8-methyl-tetrahydro-1,3,5,7-tetraoxa-benzocyclohepten-9-yl ester
CID 345984
1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087
Sulfonium, dimethyl(2-(tetrahydro-2H-pyran-2-yl)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062278

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate (CID 46218132) is [(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate is COCO[C@H]1C[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@H](C)C1.
What is the InChIKey of [(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is GIGRHEPUKZSJFJ-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H24O6S/c1-12-4-6-16(7-5-12)23(17,18)21-10-15-9-14(20-11-19-3)8-13(2)22-15/h4-7,13-15H,8-11H2,1-3H3/t13-,14+,15-/m0/s1.
What are the key properties of [(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 344.43 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6S)-4-(methoxymethoxy)-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 46218132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).