4-methylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]

C13H20O2 — CID 101342884

IUPAC4-methylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]
SMILESCC1CC=CC2OC3(CCCCC3)OC12
InChIInChI=1S/C13H20O2/c1-10-6-5-7-11-12(10)15-13(14-11)8-3-2-4-9-13/h5,7,10-12H,2-4,6,8-9H2,1H3
InChIKeyNNFNBJNEVSDMNR-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.03
Rot. Bonds

About 4-methylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]

4-methylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane] (PubChem CID 101342884) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-methylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane].

Molecular Properties

Compound Name4-methylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]
PubChem CID101342884
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-methylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]
SMILESCC1CC=CC2OC3(CCCCC3)OC12
InChIInChI=1S/C13H20O2/c1-10-6-5-7-11-12(10)15-13(14-11)8-3-2-4-9-13/h5,7,10-12H,2-4,6,8-9H2,1H3
InChIKeyNNFNBJNEVSDMNR-UHFFFAOYSA-N
XLogP3.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]?
The IUPAC name of 4-methylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane] (CID 101342884) is 4-methylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane].
What is the SMILES notation for 4-methylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]?
The canonical SMILES for 4-methylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane] is CC1CC=CC2OC3(CCCCC3)OC12.
What is the InChIKey of 4-methylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]?
The InChIKey is NNFNBJNEVSDMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10-6-5-7-11-12(10)15-13(14-11)8-3-2-4-9-13/h5,7,10-12H,2-4,6,8-9H2,1H3.
What are the key properties of 4-methylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]?
4-methylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane] has a molecular weight of 208.30 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane] is sourced from PubChem (CID 101342884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).