[(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate

C12H18O7S — CID 15748487

IUPAC[(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1OC(=O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C12H18O7S/c1-20(14,15)16-7-8-9-10(11(13)17-8)19-12(18-9)5-3-2-4-6-12/h8-10H,2-7H2,1H3/t8-,9-,10-/m1/s1
InChIKeyAGLKCABNJVZDLA-OPRDCNLKSA-N
MW306.34 g/mol
LogP0.33
Rot. Bonds3

About [(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate

[(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate (PubChem CID 15748487) has the molecular formula C12H18O7S and a molecular weight of 306.34 g/mol. Its IUPAC name is [(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate
PubChem CID15748487
Molecular FormulaC12H18O7S
Molecular Weight306.34 g/mol
Exact Mass306.08
IUPAC Name[(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1OC(=O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C12H18O7S/c1-20(14,15)16-7-8-9-10(11(13)17-8)19-12(18-9)5-3-2-4-6-12/h8-10H,2-7H2,1H3/t8-,9-,10-/m1/s1
InChIKeyAGLKCABNJVZDLA-OPRDCNLKSA-N
XLogP0.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate?
The IUPAC name of [(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate (CID 15748487) is [(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate.
What is the SMILES notation for [(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate?
The canonical SMILES for [(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1OC(=O)[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of [(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate?
The InChIKey is AGLKCABNJVZDLA-OPRDCNLKSA-N. The full InChI is InChI=1S/C12H18O7S/c1-20(14,15)16-7-8-9-10(11(13)17-8)19-12(18-9)5-3-2-4-6-12/h8-10H,2-7H2,1H3/t8-,9-,10-/m1/s1.
What are the key properties of [(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate?
[(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate has a molecular weight of 306.34 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aR)-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methyl methanesulfonate is sourced from PubChem (CID 15748487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).