(7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde

C8H8O3 — CID 90048315

IUPAC(7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde
SMILESO=CC1=CC2OCO[C@H]2C=C1
InChIInChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4,7-8H,5H2/t7-,8?/m0/s1
InChIKeyJDYJUFQQZZCLLA-JAMMHHFISA-N
MW152.15 g/mol
LogP0.42
Rot. Bonds1

About (7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde

(7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde (PubChem CID 90048315) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name(7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde
PubChem CID90048315
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde
SMILESO=CC1=CC2OCO[C@H]2C=C1
InChIInChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4,7-8H,5H2/t7-,8?/m0/s1
InChIKeyJDYJUFQQZZCLLA-JAMMHHFISA-N
XLogP0.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of (7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde (CID 90048315) is (7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for (7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for (7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde is O=CC1=CC2OCO[C@H]2C=C1.
What is the InChIKey of (7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is JDYJUFQQZZCLLA-JAMMHHFISA-N. The full InChI is InChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4,7-8H,5H2/t7-,8?/m0/s1.
What are the key properties of (7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde?
(7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 152.15 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-3a,7a-dihydro-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 90048315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).