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

C18H28O6S — CID 134832631

IUPAC[(2S,4R,6S)-4-(methoxymethoxy)-6-propyloxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCC[C@H]1C[C@@H](OCOC)C[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C18H28O6S/c1-4-5-15-10-16(22-13-21-3)11-17(24-15)12-23-25(19,20)18-8-6-14(2)7-9-18/h6-9,15-17H,4-5,10-13H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyHFMXCAVPSHXWHU-BBWFWOEESA-N
MW372.48 g/mol
LogP3.04
Rot. Bonds9

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

[(2S,4R,6S)-4-(methoxymethoxy)-6-propyloxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134832631) has the molecular formula C18H28O6S and a molecular weight of 372.48 g/mol. Its IUPAC name is [(2S,4R,6S)-4-(methoxymethoxy)-6-propyloxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R,6S)-4-(methoxymethoxy)-6-propyloxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID134832631
Molecular FormulaC18H28O6S
Molecular Weight372.48 g/mol
Exact Mass372.16
IUPAC Name[(2S,4R,6S)-4-(methoxymethoxy)-6-propyloxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCCC[C@H]1C[C@@H](OCOC)C[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C18H28O6S/c1-4-5-15-10-16(22-13-21-3)11-17(24-15)12-23-25(19,20)18-8-6-14(2)7-9-18/h6-9,15-17H,4-5,10-13H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyHFMXCAVPSHXWHU-BBWFWOEESA-N
XLogP3.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.04
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-propyloxan-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
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
2-Tosyloxymethyl-15-crown-5
CID 11784456
(R)-(1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 59253203

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6S)-4-(methoxymethoxy)-6-propyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R,6S)-4-(methoxymethoxy)-6-propyloxan-2-yl]methyl 4-methylbenzenesulfonate (CID 134832631) is [(2S,4R,6S)-4-(methoxymethoxy)-6-propyloxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R,6S)-4-(methoxymethoxy)-6-propyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R,6S)-4-(methoxymethoxy)-6-propyloxan-2-yl]methyl 4-methylbenzenesulfonate is CCC[C@H]1C[C@@H](OCOC)C[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [(2S,4R,6S)-4-(methoxymethoxy)-6-propyloxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is HFMXCAVPSHXWHU-BBWFWOEESA-N. The full InChI is InChI=1S/C18H28O6S/c1-4-5-15-10-16(22-13-21-3)11-17(24-15)12-23-25(19,20)18-8-6-14(2)7-9-18/h6-9,15-17H,4-5,10-13H2,1-3H3/t15-,16+,17-/m0/s1.
What are the key properties of [(2S,4R,6S)-4-(methoxymethoxy)-6-propyloxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R,6S)-4-(methoxymethoxy)-6-propyloxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 372.48 g/mol, XLogP of 3.04, 9 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-propyloxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134832631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).