[(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate

C18H24O5S — CID 117069694

IUPAC[(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C(C)C[C@H]3[C@@H]2CCC32OCCO2)cc1
InChIInChI=1S/C18H24O5S/c1-12-3-5-14(6-4-12)24(19,20)23-17-13(2)11-16-15(17)7-8-18(16)21-9-10-22-18/h3-6,13,15-17H,7-11H2,1-2H3/t13?,15-,16-,17?/m0/s1
InChIKeyJFLAOVOCSDIJQI-DBGUYSSFSA-N
MW352.45 g/mol
LogP2.88
Rot. Bonds3

About [(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate

[(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate (PubChem CID 117069694) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is [(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate
PubChem CID117069694
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name[(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C(C)C[C@H]3[C@@H]2CCC32OCCO2)cc1
InChIInChI=1S/C18H24O5S/c1-12-3-5-14(6-4-12)24(19,20)23-17-13(2)11-16-15(17)7-8-18(16)21-9-10-22-18/h3-6,13,15-17H,7-11H2,1-2H3/t13?,15-,16-,17?/m0/s1
InChIKeyJFLAOVOCSDIJQI-DBGUYSSFSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(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
[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
CID 13072832
1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161145350
7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate
CID 146296798
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624
[(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate
CID 125031439
[(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

Frequently Asked Questions

What is the IUPAC name of [(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(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) is [(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C(C)C[C@H]3[C@@H]2CCC32OCCO2)cc1.
What is the InChIKey of [(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate?
The InChIKey is JFLAOVOCSDIJQI-DBGUYSSFSA-N. The full InChI is InChI=1S/C18H24O5S/c1-12-3-5-14(6-4-12)24(19,20)23-17-13(2)11-16-15(17)7-8-18(16)21-9-10-22-18/h3-6,13,15-17H,7-11H2,1-2H3/t13?,15-,16-,17?/m0/s1.
What are the key properties of [(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate?
[(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate has a molecular weight of 352.45 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 117069694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).