7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde

C8H8O4 — CID 140662479

IUPAC7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde
SMILESO=CC1=CC2OCOC2(O)C=C1
InChIInChI=1S/C8H8O4/c9-4-6-1-2-8(10)7(3-6)11-5-12-8/h1-4,7,10H,5H2
InChIKeySFCQRILJIMRQED-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.26
Rot. Bonds1

About 7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde

7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde (PubChem CID 140662479) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde
PubChem CID140662479
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde
SMILESO=CC1=CC2OCOC2(O)C=C1
InChIInChI=1S/C8H8O4/c9-4-6-1-2-8(10)7(3-6)11-5-12-8/h1-4,7,10H,5H2
InChIKeySFCQRILJIMRQED-UHFFFAOYSA-N
XLogP-0.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde
CID 86650355
4-hydroxycyclohexa-1,5-diene-1,4-dicarbaldehyde
CID 141496247
(7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde
CID 90048315
6-methylbicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde
CID 147217206
4-hydroxy-3-methoxy-4-(methoxymethoxy)cyclohexa-1,5-diene-1-carbaldehyde
CID 139713616
4-tert-butyl-4-methylcyclohexa-1,5-diene-1-carbaldehyde
CID 163363398
(1S,7R)-8,8-dimethylbicyclo[5.1.0]octa-2,4-diene-3-carbaldehyde
CID 162404722
6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde
CID 141162546
7a-bromo-3aH-1,3-benzodioxole
CID 68820295
6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 139799810
4-chloro-5a,9a-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 91426213
1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde
CID 71363967

Frequently Asked Questions

What is the IUPAC name of 7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde (CID 140662479) is 7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde is O=CC1=CC2OCOC2(O)C=C1.
What is the InChIKey of 7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is SFCQRILJIMRQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c9-4-6-1-2-8(10)7(3-6)11-5-12-8/h1-4,7,10H,5H2.
What are the key properties of 7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde?
7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 168.15 g/mol, XLogP of -0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-hydroxy-3aH-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 140662479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).