(3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one

C12H18O6 — CID 11821261

IUPAC(3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one
SMILESO=C1O[C@H](CO)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O
InChIInChI=1S/C12H18O6/c13-6-7-9-10(8(14)11(15)16-7)18-12(17-9)4-2-1-3-5-12/h7-10,13-14H,1-6H2/t7-,8+,9-,10+/m1/s1
InChIKeyZSLMAQBHXHRULL-RGOKHQFPSA-N
MW258.27 g/mol
LogP-0.29
Rot. Bonds1

About (3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one

(3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one (PubChem CID 11821261) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one
PubChem CID11821261
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one
SMILESO=C1O[C@H](CO)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O
InChIInChI=1S/C12H18O6/c13-6-7-9-10(8(14)11(15)16-7)18-12(17-9)4-2-1-3-5-12/h7-10,13-14H,1-6H2/t7-,8+,9-,10+/m1/s1
InChIKeyZSLMAQBHXHRULL-RGOKHQFPSA-N
XLogP-0.29
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one?
The IUPAC name of (3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one (CID 11821261) is (3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one.
What is the SMILES notation for (3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one?
The canonical SMILES for (3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one is O=C1O[C@H](CO)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O.
What is the InChIKey of (3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one?
The InChIKey is ZSLMAQBHXHRULL-RGOKHQFPSA-N. The full InChI is InChI=1S/C12H18O6/c13-6-7-9-10(8(14)11(15)16-7)18-12(17-9)4-2-1-3-5-12/h7-10,13-14H,1-6H2/t7-,8+,9-,10+/m1/s1.
What are the key properties of (3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one?
(3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one has a molecular weight of 258.27 g/mol, XLogP of -0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one is sourced from PubChem (CID 11821261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).