methyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate

C10H16O7 — CID 11242081

IUPACmethyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate
SMILESCOC(=O)[C@@]12O[C@@H](CO)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C10H16O7/c1-9(2)16-7-6(12)5(4-11)15-10(7,17-9)8(13)14-3/h5-7,11-12H,4H2,1-3H3/t5-,6+,7-,10+/m0/s1
InChIKeySUHRKIOFWMBXER-HEZDBXPZSA-N
MW248.23 g/mol
LogP-1.24
Rot. Bonds2

About methyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate

methyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate (PubChem CID 11242081) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is methyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate
PubChem CID11242081
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Namemethyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate
SMILESCOC(=O)[C@@]12O[C@@H](CO)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C10H16O7/c1-9(2)16-7-6(12)5(4-11)15-10(7,17-9)8(13)14-3/h5-7,11-12H,4H2,1-3H3/t5-,6+,7-,10+/m0/s1
InChIKeySUHRKIOFWMBXER-HEZDBXPZSA-N
XLogP-1.24
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate?
The IUPAC name of methyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate (CID 11242081) is methyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate.
What is the SMILES notation for methyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate?
The canonical SMILES for methyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate is COC(=O)[C@@]12O[C@@H](CO)[C@@H](O)[C@@H]1OC(C)(C)O2.
What is the InChIKey of methyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate?
The InChIKey is SUHRKIOFWMBXER-HEZDBXPZSA-N. The full InChI is InChI=1S/C10H16O7/c1-9(2)16-7-6(12)5(4-11)15-10(7,17-9)8(13)14-3/h5-7,11-12H,4H2,1-3H3/t5-,6+,7-,10+/m0/s1.
What are the key properties of methyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate?
methyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate has a molecular weight of 248.23 g/mol, XLogP of -1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate is sourced from PubChem (CID 11242081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).