[(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate

C21H30O7S — CID 10960895

IUPAC[(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CC[C@]3(OC2)O[C@@]2(O)CC[C@]3(C)OC2(C)C)cc1
InChIInChI=1S/C21H30O7S/c1-15-5-7-17(8-6-15)29(23,24)26-14-16-9-10-21(25-13-16)19(4)11-12-20(22,28-21)18(2,3)27-19/h5-8,16,22H,9-14H2,1-4H3/t16-,19-,20-,21-/m0/s1
InChIKeyUEPAEAOUWYJYQU-FIRPJDEBSA-N
MW426.53 g/mol
LogP2.89
Rot. Bonds4

About [(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate

[(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10960895) has the molecular formula C21H30O7S and a molecular weight of 426.53 g/mol. Its IUPAC name is [(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate
PubChem CID10960895
Molecular FormulaC21H30O7S
Molecular Weight426.53 g/mol
Exact Mass426.17
IUPAC Name[(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CC[C@]3(OC2)O[C@@]2(O)CC[C@]3(C)OC2(C)C)cc1
InChIInChI=1S/C21H30O7S/c1-15-5-7-17(8-6-15)29(23,24)26-14-16-9-10-21(25-13-16)19(4)11-12-20(22,28-21)18(2,3)27-19/h5-8,16,22H,9-14H2,1-4H3/t16-,19-,20-,21-/m0/s1
InChIKeyUEPAEAOUWYJYQU-FIRPJDEBSA-N
XLogP2.89
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10496529
[4-(4,4a,8,8a-Tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-1,3-dioxan-5-yl] 4-methylbenzenesulfonate
CID 251377
Mono-6-O-(p-toluenesulfonyl)-beta-cyclodextrin
CID 10866164
6-O-tosyl beta-cyclodextrin
CID 15570231
Monotosylcyclodextrin
CID 129698518
(5-Hydroxy-2-methoxy-6-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 359616
[(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 14999912
[(2S,4R,6S)-4-hydroxy-6-[2-(oxan-2-yloxy)ethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 46191815
[(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate
CID 134837659
[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methyl-6-prop-2-enyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 134850671
[(3S,5R,6S,8S,10R,11S,13S,15R,16S,18S,20R,21S,25R,28S,30R,33S,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methyl 4-methylbenzenesulfonate
CID 134881980
[(3S,3'S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate
CID 134938218

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate (CID 10960895) is [(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@]3(OC2)O[C@@]2(O)CC[C@]3(C)OC2(C)C)cc1.
What is the InChIKey of [(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is UEPAEAOUWYJYQU-FIRPJDEBSA-N. The full InChI is InChI=1S/C21H30O7S/c1-15-5-7-17(8-6-15)29(23,24)26-14-16-9-10-21(25-13-16)19(4)11-12-20(22,28-21)18(2,3)27-19/h5-8,16,22H,9-14H2,1-4H3/t16-,19-,20-,21-/m0/s1.
What are the key properties of [(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate?
[(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 426.53 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,3'S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10960895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).