[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate

C16H24O8S — CID 134844998

IUPAC[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C16H24O8S/c1-10-4-6-11(7-5-10)25(20,21)23-8-12(17)14(18)15(19)13-9-22-16(2,3)24-13/h4-7,12-15,17-19H,8-9H2,1-3H3/t12-,13-,14-,15-/m1/s1
InChIKeyPOIXXRKVUWUEKJ-KBUPBQIOSA-N
MW376.43 g/mol
LogP-0.07
Rot. Bonds7

About [(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate

[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate (PubChem CID 134844998) has the molecular formula C16H24O8S and a molecular weight of 376.43 g/mol. Its IUPAC name is [(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate
PubChem CID134844998
Molecular FormulaC16H24O8S
Molecular Weight376.43 g/mol
Exact Mass376.12
IUPAC Name[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C16H24O8S/c1-10-4-6-11(7-5-10)25(20,21)23-8-12(17)14(18)15(19)13-9-22-16(2,3)24-13/h4-7,12-15,17-19H,8-9H2,1-3H3/t12-,13-,14-,15-/m1/s1
InChIKeyPOIXXRKVUWUEKJ-KBUPBQIOSA-N
XLogP-0.07
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

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
[(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
(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
Toluene-4-sulfonic acid 8-methyl-tetrahydro-1,3,5,7-tetraoxa-benzocyclohepten-9-yl ester
CID 345984
Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
1,6-Bis-O-(4-methylbenzene-1-sulfonyl)hexitol
CID 34205
1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate (CID 134844998) is [(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of [(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate?
The InChIKey is POIXXRKVUWUEKJ-KBUPBQIOSA-N. The full InChI is InChI=1S/C16H24O8S/c1-10-4-6-11(7-5-10)25(20,21)23-8-12(17)14(18)15(19)13-9-22-16(2,3)24-13/h4-7,12-15,17-19H,8-9H2,1-3H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of [(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate?
[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate has a molecular weight of 376.43 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134844998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).