3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one

C8H10O3 — CID 139670653

IUPAC3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one
SMILESO=C1C=C2OCCOC2CC1
InChIInChI=1S/C8H10O3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h5,7H,1-4H2
InChIKeyBVZMECZGRWQZQS-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.65
Rot. Bonds

About 3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one

3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one (PubChem CID 139670653) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one.

Molecular Properties

Compound Name3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one
PubChem CID139670653
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one
SMILESO=C1C=C2OCCOC2CC1
InChIInChI=1S/C8H10O3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h5,7H,1-4H2
InChIKeyBVZMECZGRWQZQS-UHFFFAOYSA-N
XLogP0.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-Dimethoxycyclohex-2-en-1-one
CID 14414069
4,5-Dimethoxycyclohex-3-ene-1,2-dione
CID 4395782
1-(2,3,4a,5,6,7-Hexahydro-1,4-benzodioxin-6-yl)ethanone
CID 123358075
1-(2,3,7,8-Tetrahydro-1,4-benzodioxin-6-yl)ethanone
CID 163454565
3-(Oxan-2-ylmethoxy)cyclohex-2-en-1-one
CID 11644165
(5S)-4,5-dimethoxycyclohex-3-ene-1,2-dione
CID 92197748
(5R)-4,5-dimethoxycyclohex-3-ene-1,2-dione
CID 92197749

Frequently Asked Questions

What is the IUPAC name of 3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one?
The IUPAC name of 3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one (CID 139670653) is 3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one.
What is the SMILES notation for 3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one?
The canonical SMILES for 3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one is O=C1C=C2OCCOC2CC1.
What is the InChIKey of 3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one?
The InChIKey is BVZMECZGRWQZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h5,7H,1-4H2.
What are the key properties of 3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one?
3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one has a molecular weight of 154.16 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,6-tetrahydro-2H-1,4-benzodioxin-7-one is sourced from PubChem (CID 139670653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).