spiro[2H-1,4-benzodioxine-3,1'-cyclohexane]

C13H16O2 — CID 45122018

IUPACspiro[2H-1,4-benzodioxine-3,1'-cyclohexane]
SMILESc1ccc2c(c1)OCC1(CCCCC1)O2
InChIInChI=1S/C13H16O2/c1-4-8-13(9-5-1)10-14-11-6-2-3-7-12(11)15-13/h2-3,6-7H,1,4-5,8-10H2
InChIKeyPHDMATVOOUJQJD-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.16
Rot. Bonds

About spiro[2H-1,4-benzodioxine-3,1'-cyclohexane]

spiro[2H-1,4-benzodioxine-3,1'-cyclohexane] (PubChem CID 45122018) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is spiro[2H-1,4-benzodioxine-3,1'-cyclohexane].

Molecular Properties

Compound Namespiro[2H-1,4-benzodioxine-3,1'-cyclohexane]
PubChem CID45122018
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namespiro[2H-1,4-benzodioxine-3,1'-cyclohexane]
SMILESc1ccc2c(c1)OCC1(CCCCC1)O2
InChIInChI=1S/C13H16O2/c1-4-8-13(9-5-1)10-14-11-6-2-3-7-12(11)15-13/h2-3,6-7H,1,4-5,8-10H2
InChIKeyPHDMATVOOUJQJD-UHFFFAOYSA-N
XLogP3.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[2H-1,4-benzodioxine-3,1'-cyclohexane]?
The IUPAC name of spiro[2H-1,4-benzodioxine-3,1'-cyclohexane] (CID 45122018) is spiro[2H-1,4-benzodioxine-3,1'-cyclohexane].
What is the SMILES notation for spiro[2H-1,4-benzodioxine-3,1'-cyclohexane]?
The canonical SMILES for spiro[2H-1,4-benzodioxine-3,1'-cyclohexane] is c1ccc2c(c1)OCC1(CCCCC1)O2.
What is the InChIKey of spiro[2H-1,4-benzodioxine-3,1'-cyclohexane]?
The InChIKey is PHDMATVOOUJQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-8-13(9-5-1)10-14-11-6-2-3-7-12(11)15-13/h2-3,6-7H,1,4-5,8-10H2.
What are the key properties of spiro[2H-1,4-benzodioxine-3,1'-cyclohexane]?
spiro[2H-1,4-benzodioxine-3,1'-cyclohexane] has a molecular weight of 204.27 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2H-1,4-benzodioxine-3,1'-cyclohexane] is sourced from PubChem (CID 45122018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).