(3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one

C10H14O5 — CID 171395325

IUPAC(3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one
SMILESO=C1O[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C10H14O5/c11-8-6-7(9(12)13-8)15-10(14-6)4-2-1-3-5-10/h6-8,11H,1-5H2/t6-,7+,8-/m1/s1
InChIKeyGHGRKHAVPBZSIH-GJMOJQLCSA-N
MW214.22 g/mol
LogP0.31
Rot. Bonds

About (3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one

(3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one (PubChem CID 171395325) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one
PubChem CID171395325
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one
SMILESO=C1O[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C10H14O5/c11-8-6-7(9(12)13-8)15-10(14-6)4-2-1-3-5-10/h6-8,11H,1-5H2/t6-,7+,8-/m1/s1
InChIKeyGHGRKHAVPBZSIH-GJMOJQLCSA-N
XLogP0.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The IUPAC name of (3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one (CID 171395325) is (3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one.
What is the SMILES notation for (3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The canonical SMILES for (3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one is O=C1O[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one?
The InChIKey is GHGRKHAVPBZSIH-GJMOJQLCSA-N. The full InChI is InChI=1S/C10H14O5/c11-8-6-7(9(12)13-8)15-10(14-6)4-2-1-3-5-10/h6-8,11H,1-5H2/t6-,7+,8-/m1/s1.
What are the key properties of (3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one?
(3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one has a molecular weight of 214.22 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-6-hydroxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 171395325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).