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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Related Compounds

3,3-difluoro-2H-1,4-benzodioxine
CID 58599177
4-deuteriospiro[1,3-benzodioxole-2,1'-cyclohexane]
CID 10655331
(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 104949961
(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 42130060
6-fluorospiro[3H-1,4-benzodioxine-2,3'-piperidine]
CID 117045993
(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-amine
CID 42129974
2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 13197605
2H-1,4-benzodioxine-3,3-dicarboxylic acid
CID 70342696
(2S)-spiro[3,4-dihydrochromene-2,3'-piperidine]
CID 129406410
3-ethyl-2H-1,4-benzodioxin-3-ol
CID 13487110
spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol
CID 115097986
2-hydroxy-1-(1-spiro[3H-1,4-benzodioxine-2,1'-cyclobutane]-6-ylcyclopropyl)ethanone
CID 91612428

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).