(3aS,4R,7aR)-4-hydroxy-6-(hydroxymethyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one

C13H18O5 — CID 11357242

IUPAC(3aS,4R,7aR)-4-hydroxy-6-(hydroxymethyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
SMILESO=C1C(CO)=C[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1O
InChIInChI=1S/C13H18O5/c14-7-8-6-9-12(11(16)10(8)15)18-13(17-9)4-2-1-3-5-13/h6,9,11-12,14,16H,1-5,7H2/t9-,11+,12-/m1/s1
InChIKeyJBXPILQUUBFFST-ADEWGFFLSA-N
MW254.28 g/mol
LogP0.29
Rot. Bonds1

About (3aS,4R,7aR)-4-hydroxy-6-(hydroxymethyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one

(3aS,4R,7aR)-4-hydroxy-6-(hydroxymethyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one (PubChem CID 11357242) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (3aS,4R,7aR)-4-hydroxy-6-(hydroxymethyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one.

Molecular Properties

Compound Name(3aS,4R,7aR)-4-hydroxy-6-(hydroxymethyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
PubChem CID11357242
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(3aS,4R,7aR)-4-hydroxy-6-(hydroxymethyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
SMILESO=C1C(CO)=C[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1O
InChIInChI=1S/C13H18O5/c14-7-8-6-9-12(11(16)10(8)15)18-13(17-9)4-2-1-3-5-13/h6,9,11-12,14,16H,1-5,7H2/t9-,11+,12-/m1/s1
InChIKeyJBXPILQUUBFFST-ADEWGFFLSA-N
XLogP0.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4-hydroxy-6-(hydroxymethyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one?
The IUPAC name of (3aS,4R,7aR)-4-hydroxy-6-(hydroxymethyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one (CID 11357242) is (3aS,4R,7aR)-4-hydroxy-6-(hydroxymethyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one.
What is the SMILES notation for (3aS,4R,7aR)-4-hydroxy-6-(hydroxymethyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one?
The canonical SMILES for (3aS,4R,7aR)-4-hydroxy-6-(hydroxymethyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one is O=C1C(CO)=C[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1O.
What is the InChIKey of (3aS,4R,7aR)-4-hydroxy-6-(hydroxymethyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one?
The InChIKey is JBXPILQUUBFFST-ADEWGFFLSA-N. The full InChI is InChI=1S/C13H18O5/c14-7-8-6-9-12(11(16)10(8)15)18-13(17-9)4-2-1-3-5-13/h6,9,11-12,14,16H,1-5,7H2/t9-,11+,12-/m1/s1.
What are the key properties of (3aS,4R,7aR)-4-hydroxy-6-(hydroxymethyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one?
(3aS,4R,7aR)-4-hydroxy-6-(hydroxymethyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one has a molecular weight of 254.28 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-4-hydroxy-6-(hydroxymethyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one is sourced from PubChem (CID 11357242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).