[(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate

C18H24O9S — CID 22815270

IUPAC[(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12O[C@@H](C(O)S(=O)(=O)c3ccc(C)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C18H24O9S/c1-10-5-7-12(8-6-10)28(22,23)16(21)14-13(20)15-18(25-14,9-24-11(2)19)27-17(3,4)26-15/h5-8,13-16,20-21H,9H2,1-4H3/t13-,14-,15+,16?,18+/m1/s1
InChIKeyHYVQWKMDDKLTCO-DIQFNYNJSA-N
MW416.45 g/mol
LogP0.26
Rot. Bonds5

About [(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate

[(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate (PubChem CID 22815270) has the molecular formula C18H24O9S and a molecular weight of 416.45 g/mol. Its IUPAC name is [(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate
PubChem CID22815270
Molecular FormulaC18H24O9S
Molecular Weight416.45 g/mol
Exact Mass416.11
IUPAC Name[(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate
SMILESCC(=O)OC[C@@]12O[C@@H](C(O)S(=O)(=O)c3ccc(C)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C18H24O9S/c1-10-5-7-12(8-6-10)28(22,23)16(21)14-13(20)15-18(25-14,9-24-11(2)19)27-17(3,4)26-15/h5-8,13-16,20-21H,9H2,1-4H3/t13-,14-,15+,16?,18+/m1/s1
InChIKeyHYVQWKMDDKLTCO-DIQFNYNJSA-N
XLogP0.26
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate?
The IUPAC name of [(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate (CID 22815270) is [(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate.
What is the SMILES notation for [(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate?
The canonical SMILES for [(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate is CC(=O)OC[C@@]12O[C@@H](C(O)S(=O)(=O)c3ccc(C)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate?
The InChIKey is HYVQWKMDDKLTCO-DIQFNYNJSA-N. The full InChI is InChI=1S/C18H24O9S/c1-10-5-7-12(8-6-10)28(22,23)16(21)14-13(20)15-18(25-14,9-24-11(2)19)27-17(3,4)26-15/h5-8,13-16,20-21H,9H2,1-4H3/t13-,14-,15+,16?,18+/m1/s1.
What are the key properties of [(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate?
[(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate has a molecular weight of 416.45 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate is sourced from PubChem (CID 22815270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).