[(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate

C20H26O10S — CID 11167026

IUPAC[(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate
SMILESCC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@H](OC(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H26O10S/c1-12-6-8-15(9-7-12)31(23,24)29-17-16(27-13(2)21)10-25-20(18(17)28-14(3)22)11-26-19(4,5)30-20/h6-9,16-18H,10-11H2,1-5H3/t16-,17-,18+,20+/m1/s1
InChIKeyOCEFBVMSZHJCRX-XSYGEPLQSA-N
MW458.49 g/mol
LogP1.44
Rot. Bonds5

About [(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate

[(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate (PubChem CID 11167026) has the molecular formula C20H26O10S and a molecular weight of 458.49 g/mol. Its IUPAC name is [(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate.

Molecular Properties

Compound Name[(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate
PubChem CID11167026
Molecular FormulaC20H26O10S
Molecular Weight458.49 g/mol
Exact Mass458.12
IUPAC Name[(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate
SMILESCC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@H](OC(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H26O10S/c1-12-6-8-15(9-7-12)31(23,24)29-17-16(27-13(2)21)10-25-20(18(17)28-14(3)22)11-26-19(4,5)30-20/h6-9,16-18H,10-11H2,1-5H3/t16-,17-,18+,20+/m1/s1
InChIKeyOCEFBVMSZHJCRX-XSYGEPLQSA-N
XLogP1.44
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate with MolForge

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Related Compounds

[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
[5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171125107
[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] acetate
CID 171125597
[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
CID 14063927
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
CID 13343712
[(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 10969516
[(3aR,6S,7S,7aR)-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate
CID 54316744
[(4R,6R,11S)-6-acetyloxy-3,3,7,11-tetramethyl-8-(4-methylphenyl)sulfonyloxy-4-tricyclo[5.4.0.02,9]undecanyl] acetate
CID 101155529
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
[(3aR,5R)-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 88559759
[(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171124167

Frequently Asked Questions

What is the IUPAC name of [(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate?
The IUPAC name of [(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate (CID 11167026) is [(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate.
What is the SMILES notation for [(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate?
The canonical SMILES for [(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate is CC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@H](OC(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate?
The InChIKey is OCEFBVMSZHJCRX-XSYGEPLQSA-N. The full InChI is InChI=1S/C20H26O10S/c1-12-6-8-15(9-7-12)31(23,24)29-17-16(27-13(2)21)10-25-20(18(17)28-14(3)22)11-26-19(4,5)30-20/h6-9,16-18H,10-11H2,1-5H3/t16-,17-,18+,20+/m1/s1.
What are the key properties of [(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate?
[(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate has a molecular weight of 458.49 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate is sourced from PubChem (CID 11167026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).