[(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate

C17H24O8S — CID 134864879

IUPAC[(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2O[C@@H]([C@@H](O)CO)[C@@H]3OC(C)(C)O[C@H]23)cc1
InChIInChI=1S/C17H24O8S/c1-10-4-6-11(7-5-10)26(20,21)22-9-13-15-16(25-17(2,3)24-15)14(23-13)12(19)8-18/h4-7,12-16,18-19H,8-9H2,1-3H3/t12-,13?,14-,15+,16-/m0/s1
InChIKeyNAQNIOIOWDHGSS-IXIBIKRGSA-N
MW388.44 g/mol
LogP0.34
Rot. Bonds6

About [(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate

[(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134864879) has the molecular formula C17H24O8S and a molecular weight of 388.44 g/mol. Its IUPAC name is [(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
PubChem CID134864879
Molecular FormulaC17H24O8S
Molecular Weight388.44 g/mol
Exact Mass388.12
IUPAC Name[(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2O[C@@H]([C@@H](O)CO)[C@@H]3OC(C)(C)O[C@H]23)cc1
InChIInChI=1S/C17H24O8S/c1-10-4-6-11(7-5-10)26(20,21)22-9-13-15-16(25-17(2,3)24-15)14(23-13)12(19)8-18/h4-7,12-16,18-19H,8-9H2,1-3H3/t12-,13?,14-,15+,16-/m0/s1
InChIKeyNAQNIOIOWDHGSS-IXIBIKRGSA-N
XLogP0.34
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzene-1-sulfonate
CID 11244853
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
(3R,3aS,6R,6aS)-Hexahydrofuro[3,2-b]furan-3,6-diyl bis(4-methylbenzenesulfonate)
CID 268061
Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 26357
[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10496529
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
[(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
CID 127044837
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
1,2-O-isopropylidene-3,5-di-O-p-tosyl-alpha-D-xylofuranose
CID 14095543
(3R,3aS,6R,6aS)-6-[(4-methylbenzenesulfonyl)oxy]-hexahydrofuro[3,2-b]furan-3-yl 4-methylbenzene-1-sulfonate
CID 51033200
(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl 4-methylbenzenesulfonate
CID 236623

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate (CID 134864879) is [(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2O[C@@H]([C@@H](O)CO)[C@@H]3OC(C)(C)O[C@H]23)cc1.
What is the InChIKey of [(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is NAQNIOIOWDHGSS-IXIBIKRGSA-N. The full InChI is InChI=1S/C17H24O8S/c1-10-4-6-11(7-5-10)26(20,21)22-9-13-15-16(25-17(2,3)24-15)14(23-13)12(19)8-18/h4-7,12-16,18-19H,8-9H2,1-3H3/t12-,13?,14-,15+,16-/m0/s1.
What are the key properties of [(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate?
[(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 388.44 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134864879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).