2,3,4a,5,6,7-hexahydro-1,4-benzodioxine

C8H12O2 — CID 544285

IUPAC2,3,4a,5,6,7-hexahydro-1,4-benzodioxine
SMILESC1=C2OCCOC2CCC1
InChIInChI=1S/C8H12O2/c1-2-4-8-7(3-1)9-5-6-10-8/h3,8H,1-2,4-6H2
InChIKeyLWQQVSGUKKEAPU-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.47
Rot. Bonds

About 2,3,4a,5,6,7-hexahydro-1,4-benzodioxine

2,3,4a,5,6,7-hexahydro-1,4-benzodioxine (PubChem CID 544285) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2,3,4a,5,6,7-hexahydro-1,4-benzodioxine.

Molecular Properties

Compound Name2,3,4a,5,6,7-hexahydro-1,4-benzodioxine
PubChem CID544285
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2,3,4a,5,6,7-hexahydro-1,4-benzodioxine
SMILESC1=C2OCCOC2CCC1
InChIInChI=1S/C8H12O2/c1-2-4-8-7(3-1)9-5-6-10-8/h3,8H,1-2,4-6H2
InChIKeyLWQQVSGUKKEAPU-UHFFFAOYSA-N
XLogP1.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 134948499
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3-(2-Cyclohex-2-en-1-yloxyethoxy)cyclohexene
CID 85735111
2-(oxan-2-yl)-2H-pyran
CID 118512447
6-Methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine
CID 143520605
2,3,4a,7,8,8a-Hexahydro-1,4-benzodioxine
CID 144020373
2,3,6,7,8,8a-Hexahydropyrano[3,2-b]pyran
CID 145375800
2-(3,6-dihydro-2H-pyran-6-yl)-3,4-dihydro-2H-pyran
CID 147914000
6,7,8,8a-Tetrahydropyrano[3,2-b]pyran
CID 153825785
1-Cyclohex-2-en-1-yloxycyclohexene
CID 154277596
3-Methyl-2,3,4a,7,8,8a-hexahydro-1,4-benzodioxine
CID 164104825
2-(Oxan-2-yl)oxepine
CID 172741930

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7-hexahydro-1,4-benzodioxine?
The IUPAC name of 2,3,4a,5,6,7-hexahydro-1,4-benzodioxine (CID 544285) is 2,3,4a,5,6,7-hexahydro-1,4-benzodioxine.
What is the SMILES notation for 2,3,4a,5,6,7-hexahydro-1,4-benzodioxine?
The canonical SMILES for 2,3,4a,5,6,7-hexahydro-1,4-benzodioxine is C1=C2OCCOC2CCC1.
What is the InChIKey of 2,3,4a,5,6,7-hexahydro-1,4-benzodioxine?
The InChIKey is LWQQVSGUKKEAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-2-4-8-7(3-1)9-5-6-10-8/h3,8H,1-2,4-6H2.
What are the key properties of 2,3,4a,5,6,7-hexahydro-1,4-benzodioxine?
2,3,4a,5,6,7-hexahydro-1,4-benzodioxine has a molecular weight of 140.18 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7-hexahydro-1,4-benzodioxine is sourced from PubChem (CID 544285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).