1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol

C24H34O10 — CID 173008189

IUPAC1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol
SMILESCC(O)CO.CCOC(C)OCC.O=Cc1ccc(O)c(O)c1.O=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C8H6O3.C7H6O3.C6H14O2.C3H8O2/c9-4-6-1-2-7-8(3-6)11-5-10-7;8-4-5-1-2-6(9)7(10)3-5;1-4-7-6(3)8-5-2;1-3(5)2-4/h1-4H,5H2;1-4,9-10H;6H,4-5H2,1-3H3;3-5H,2H2,1H3
InChIKeyYUQSNBHESRADEN-UHFFFAOYSA-N
MW482.53 g/mol
LogP2.90
Rot. Bonds7

About 1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol

1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol (PubChem CID 173008189) has the molecular formula C24H34O10 and a molecular weight of 482.53 g/mol. Its IUPAC name is 1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol.

Molecular Properties

Compound Name1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol
PubChem CID173008189
Molecular FormulaC24H34O10
Molecular Weight482.53 g/mol
Exact Mass482.22
IUPAC Name1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol
SMILESCC(O)CO.CCOC(C)OCC.O=Cc1ccc(O)c(O)c1.O=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C8H6O3.C7H6O3.C6H14O2.C3H8O2/c9-4-6-1-2-7-8(3-6)11-5-10-7;8-4-5-1-2-6(9)7(10)3-5;1-4-7-6(3)8-5-2;1-3(5)2-4/h1-4H,5H2;1-4,9-10H;6H,4-5H2,1-3H3;3-5H,2H2,1H3
InChIKeyYUQSNBHESRADEN-UHFFFAOYSA-N
XLogP2.90
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol?
The IUPAC name of 1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol (CID 173008189) is 1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol.
What is the SMILES notation for 1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol?
The canonical SMILES for 1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol is CC(O)CO.CCOC(C)OCC.O=Cc1ccc(O)c(O)c1.O=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol?
The InChIKey is YUQSNBHESRADEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3.C7H6O3.C6H14O2.C3H8O2/c9-4-6-1-2-7-8(3-6)11-5-10-7;8-4-5-1-2-6(9)7(10)3-5;1-4-7-6(3)8-5-2;1-3(5)2-4/h1-4H,5H2;1-4,9-10H;6H,4-5H2,1-3H3;3-5H,2H2,1H3.
What are the key properties of 1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol?
1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol has a molecular weight of 482.53 g/mol, XLogP of 2.90, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-5-carbaldehyde;1,1-diethoxyethane;3,4-dihydroxybenzaldehyde;propane-1,2-diol is sourced from PubChem (CID 173008189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).