2-[2,2-dihydroxy-6-(trihydroxymethyl)-1,3-benzodioxol-5-yl]-2,2-dihydroxyacetaldehyde

C10H10O10 — CID 145491485

IUPAC2-[2,2-dihydroxy-6-(trihydroxymethyl)-1,3-benzodioxol-5-yl]-2,2-dihydroxyacetaldehyde
SMILESO=CC(O)(O)c1cc2c(cc1C(O)(O)O)OC(O)(O)O2
InChIInChI=1S/C10H10O10/c11-3-8(12,13)4-1-6-7(20-10(17,18)19-6)2-5(4)9(14,15)16/h1-3,12-18H
InChIKeyPQNHDBVLSQRDPB-UHFFFAOYSA-N
MW290.18 g/mol
LogP-3.52
Rot. Bonds3

About 2-[2,2-dihydroxy-6-(trihydroxymethyl)-1,3-benzodioxol-5-yl]-2,2-dihydroxyacetaldehyde

2-[2,2-dihydroxy-6-(trihydroxymethyl)-1,3-benzodioxol-5-yl]-2,2-dihydroxyacetaldehyde (PubChem CID 145491485) has the molecular formula C10H10O10 and a molecular weight of 290.18 g/mol. Its IUPAC name is 2-[2,2-dihydroxy-6-(trihydroxymethyl)-1,3-benzodioxol-5-yl]-2,2-dihydroxyacetaldehyde.

Molecular Properties

Compound Name2-[2,2-dihydroxy-6-(trihydroxymethyl)-1,3-benzodioxol-5-yl]-2,2-dihydroxyacetaldehyde
PubChem CID145491485
Molecular FormulaC10H10O10
Molecular Weight290.18 g/mol
Exact Mass290.03
IUPAC Name2-[2,2-dihydroxy-6-(trihydroxymethyl)-1,3-benzodioxol-5-yl]-2,2-dihydroxyacetaldehyde
SMILESO=CC(O)(O)c1cc2c(cc1C(O)(O)O)OC(O)(O)O2
InChIInChI=1S/C10H10O10/c11-3-8(12,13)4-1-6-7(20-10(17,18)19-6)2-5(4)9(14,15)16/h1-3,12-18H
InChIKeyPQNHDBVLSQRDPB-UHFFFAOYSA-N
XLogP-3.52
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.18
LogP ≤ 5-3.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-[2,2-dihydroxy-6-(trihydroxymethyl)-1,3-benzodioxol-5-yl]-2,2-dihydroxyacetaldehyde?
The IUPAC name of 2-[2,2-dihydroxy-6-(trihydroxymethyl)-1,3-benzodioxol-5-yl]-2,2-dihydroxyacetaldehyde (CID 145491485) is 2-[2,2-dihydroxy-6-(trihydroxymethyl)-1,3-benzodioxol-5-yl]-2,2-dihydroxyacetaldehyde.
What is the SMILES notation for 2-[2,2-dihydroxy-6-(trihydroxymethyl)-1,3-benzodioxol-5-yl]-2,2-dihydroxyacetaldehyde?
The canonical SMILES for 2-[2,2-dihydroxy-6-(trihydroxymethyl)-1,3-benzodioxol-5-yl]-2,2-dihydroxyacetaldehyde is O=CC(O)(O)c1cc2c(cc1C(O)(O)O)OC(O)(O)O2.
What is the InChIKey of 2-[2,2-dihydroxy-6-(trihydroxymethyl)-1,3-benzodioxol-5-yl]-2,2-dihydroxyacetaldehyde?
The InChIKey is PQNHDBVLSQRDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O10/c11-3-8(12,13)4-1-6-7(20-10(17,18)19-6)2-5(4)9(14,15)16/h1-3,12-18H.
What are the key properties of 2-[2,2-dihydroxy-6-(trihydroxymethyl)-1,3-benzodioxol-5-yl]-2,2-dihydroxyacetaldehyde?
2-[2,2-dihydroxy-6-(trihydroxymethyl)-1,3-benzodioxol-5-yl]-2,2-dihydroxyacetaldehyde has a molecular weight of 290.18 g/mol, XLogP of -3.52, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dihydroxy-6-(trihydroxymethyl)-1,3-benzodioxol-5-yl]-2,2-dihydroxyacetaldehyde is sourced from PubChem (CID 145491485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).