(4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione

C8H8O4 — CID 102399169

IUPAC(4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione
SMILESO=C1O[C@H]2CC=CC[C@H]2OC1=O
InChIInChI=1S/C8H8O4/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-2,5-6H,3-4H2/t5-,6+
InChIKeyFLNBKGRUCYRKTK-OLQVQODUSA-N
MW168.15 g/mol
LogP0.17
Rot. Bonds

About (4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione

(4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione (PubChem CID 102399169) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione.

Molecular Properties

Compound Name(4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione
PubChem CID102399169
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione
SMILESO=C1O[C@H]2CC=CC[C@H]2OC1=O
InChIInChI=1S/C8H8O4/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-2,5-6H,3-4H2/t5-,6+
InChIKeyFLNBKGRUCYRKTK-OLQVQODUSA-N
XLogP0.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(3aR,7aS)-3-benzyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
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(3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
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(3S,3aS,6aS)-3-methyl-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
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(2R)-2-[(2R,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-6-one
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CID 11806992
(3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one
CID 11029897
(3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione
CID 92976092
4,5,8,9-tetrahydro-1,3-dioxonin-2-one
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione?
The IUPAC name of (4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione (CID 102399169) is (4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione.
What is the SMILES notation for (4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione?
The canonical SMILES for (4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione is O=C1O[C@H]2CC=CC[C@H]2OC1=O.
What is the InChIKey of (4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione?
The InChIKey is FLNBKGRUCYRKTK-OLQVQODUSA-N. The full InChI is InChI=1S/C8H8O4/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-2,5-6H,3-4H2/t5-,6+.
What are the key properties of (4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione?
(4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione has a molecular weight of 168.15 g/mol, XLogP of 0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione is sourced from PubChem (CID 102399169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).