3a,4,5,7a-tetrahydrobenzotrioxole

C6H8O3 — CID 102201787

IUPAC3a,4,5,7a-tetrahydrobenzotrioxole
SMILESC1=CC2OOOC2CC1
InChIInChI=1S/C6H8O3/c1-2-4-6-5(3-1)7-9-8-6/h1,3,5-6H,2,4H2
InChIKeyAIWOKOXOTHZQJK-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.97
Rot. Bonds

About 3a,4,5,7a-tetrahydrobenzotrioxole

3a,4,5,7a-tetrahydrobenzotrioxole (PubChem CID 102201787) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3a,4,5,7a-tetrahydrobenzotrioxole.

Molecular Properties

Compound Name3a,4,5,7a-tetrahydrobenzotrioxole
PubChem CID102201787
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name3a,4,5,7a-tetrahydrobenzotrioxole
SMILESC1=CC2OOOC2CC1
InChIInChI=1S/C6H8O3/c1-2-4-6-5(3-1)7-9-8-6/h1,3,5-6H,2,4H2
InChIKeyAIWOKOXOTHZQJK-UHFFFAOYSA-N
XLogP0.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(1R,6S,7R)-7-bromobicyclo[4.1.0]hept-2-ene
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3-chloro-2,2-dimethyl-4a,5,6,8a-tetrahydrochromene
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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,7a-tetrahydrobenzotrioxole?
The IUPAC name of 3a,4,5,7a-tetrahydrobenzotrioxole (CID 102201787) is 3a,4,5,7a-tetrahydrobenzotrioxole.
What is the SMILES notation for 3a,4,5,7a-tetrahydrobenzotrioxole?
The canonical SMILES for 3a,4,5,7a-tetrahydrobenzotrioxole is C1=CC2OOOC2CC1.
What is the InChIKey of 3a,4,5,7a-tetrahydrobenzotrioxole?
The InChIKey is AIWOKOXOTHZQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-2-4-6-5(3-1)7-9-8-6/h1,3,5-6H,2,4H2.
What are the key properties of 3a,4,5,7a-tetrahydrobenzotrioxole?
3a,4,5,7a-tetrahydrobenzotrioxole has a molecular weight of 128.13 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,7a-tetrahydrobenzotrioxole is sourced from PubChem (CID 102201787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).