(3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one

C13H20O4 — CID 10879242

IUPAC(3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
SMILESCO[C@H]1C(=O)CC[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C13H20O4/c1-15-11-9(14)5-6-10-12(11)17-13(16-10)7-3-2-4-8-13/h10-12H,2-8H2,1H3/t10-,11+,12-/m1/s1
InChIKeyBRAMNITUGPPCBX-GRYCIOLGSA-N
MW240.30 g/mol
LogP1.81
Rot. Bonds1

About (3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one

(3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one (PubChem CID 10879242) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one.

Molecular Properties

Compound Name(3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
PubChem CID10879242
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
SMILESCO[C@H]1C(=O)CC[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C13H20O4/c1-15-11-9(14)5-6-10-12(11)17-13(16-10)7-3-2-4-8-13/h10-12H,2-8H2,1H3/t10-,11+,12-/m1/s1
InChIKeyBRAMNITUGPPCBX-GRYCIOLGSA-N
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one?
The IUPAC name of (3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one (CID 10879242) is (3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one.
What is the SMILES notation for (3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one?
The canonical SMILES for (3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one is CO[C@H]1C(=O)CC[C@H]2OC3(CCCCC3)O[C@H]21.
What is the InChIKey of (3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one?
The InChIKey is BRAMNITUGPPCBX-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H20O4/c1-15-11-9(14)5-6-10-12(11)17-13(16-10)7-3-2-4-8-13/h10-12H,2-8H2,1H3/t10-,11+,12-/m1/s1.
What are the key properties of (3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one?
(3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one has a molecular weight of 240.30 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aR)-4-methoxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one is sourced from PubChem (CID 10879242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).