[(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate

C16H22O8S — CID 90998853

IUPAC[(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@]3(COC(C)(C)O3)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C16H22O8S/c1-10-4-6-11(7-5-10)25(19,20)22-8-12-13(17)14(18)16(23-12)9-21-15(2,3)24-16/h4-7,12-14,17-18H,8-9H2,1-3H3/t12-,13-,14+,16+/m1/s1
InChIKeyMMUXVZRFTWZNRW-NYTXWWLZSA-N
MW374.41 g/mol
LogP0.30
Rot. Bonds4

About [(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate

[(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate (PubChem CID 90998853) has the molecular formula C16H22O8S and a molecular weight of 374.41 g/mol. Its IUPAC name is [(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate
PubChem CID90998853
Molecular FormulaC16H22O8S
Molecular Weight374.41 g/mol
Exact Mass374.10
IUPAC Name[(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@]3(COC(C)(C)O3)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C16H22O8S/c1-10-4-6-11(7-5-10)25(19,20)22-8-12-13(17)14(18)16(23-12)9-21-15(2,3)24-16/h4-7,12-14,17-18H,8-9H2,1-3H3/t12-,13-,14+,16+/m1/s1
InChIKeyMMUXVZRFTWZNRW-NYTXWWLZSA-N
XLogP0.30
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
[(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
(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
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
[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
[(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
CID 10553854

Frequently Asked Questions

What is the IUPAC name of [(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate (CID 90998853) is [(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@]3(COC(C)(C)O3)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of [(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is MMUXVZRFTWZNRW-NYTXWWLZSA-N. The full InChI is InChI=1S/C16H22O8S/c1-10-4-6-11(7-5-10)25(19,20)22-8-12-13(17)14(18)16(23-12)9-21-15(2,3)24-16/h4-7,12-14,17-18H,8-9H2,1-3H3/t12-,13-,14+,16+/m1/s1.
What are the key properties of [(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate?
[(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 374.41 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R,8S,9S)-8,9-dihydroxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 90998853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).