[(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate

C27H34O8S2 — CID 162411761

IUPAC[(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H]3CCC4(OCC(C)(C)CO4)[C@H]3C[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H34O8S2/c1-18-5-9-20(10-6-18)36(28,29)34-24-15-23-22(13-14-27(23)32-16-26(3,4)17-33-27)25(24)35-37(30,31)21-11-7-19(2)8-12-21/h5-12,22-25H,13-17H2,1-4H3/t22-,23-,24+,25+/m0/s1
InChIKeyFQURBUOENJEKJD-CXSMSNRLSA-N
MW550.70 g/mol
LogP4.35
Rot. Bonds6

About [(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate

[(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate (PubChem CID 162411761) has the molecular formula C27H34O8S2 and a molecular weight of 550.70 g/mol. Its IUPAC name is [(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate
PubChem CID162411761
Molecular FormulaC27H34O8S2
Molecular Weight550.70 g/mol
Exact Mass550.17
IUPAC Name[(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H]3CCC4(OCC(C)(C)CO4)[C@H]3C[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H34O8S2/c1-18-5-9-20(10-6-18)36(28,29)34-24-15-23-22(13-14-27(23)32-16-26(3,4)17-33-27)25(24)35-37(30,31)21-11-7-19(2)8-12-21/h5-12,22-25H,13-17H2,1-4H3/t22-,23-,24+,25+/m0/s1
InChIKeyFQURBUOENJEKJD-CXSMSNRLSA-N
XLogP4.35
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate
CID 117069694
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
CID 13072832
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
[(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate
CID 125030079
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
[(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 102511250
[(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate
CID 118540354
[(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate
CID 12536934

Frequently Asked Questions

What is the IUPAC name of [(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate (CID 162411761) is [(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3CCC4(OCC(C)(C)CO4)[C@H]3C[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate?
The InChIKey is FQURBUOENJEKJD-CXSMSNRLSA-N. The full InChI is InChI=1S/C27H34O8S2/c1-18-5-9-20(10-6-18)36(28,29)34-24-15-23-22(13-14-27(23)32-16-26(3,4)17-33-27)25(24)35-37(30,31)21-11-7-19(2)8-12-21/h5-12,22-25H,13-17H2,1-4H3/t22-,23-,24+,25+/m0/s1.
What are the key properties of [(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate?
[(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate has a molecular weight of 550.70 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 162411761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).