(2R,3R)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde

C12H14O5 — CID 11345419

IUPAC(2R,3R)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde
SMILESCC(C)(O)[C@@H]1Oc2ccc(C=O)c(O)c2[C@H]1O
InChIInChI=1S/C12H14O5/c1-12(2,16)11-10(15)8-7(17-11)4-3-6(5-13)9(8)14/h3-5,10-11,14-16H,1-2H3/t10-,11-/m1/s1
InChIKeyLMVZCBVTNKUNAG-GHMZBOCLSA-N
MW238.24 g/mol
LogP0.77
Rot. Bonds2

About (2R,3R)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde

(2R,3R)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde (PubChem CID 11345419) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2R,3R)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name(2R,3R)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde
PubChem CID11345419
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(2R,3R)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde
SMILESCC(C)(O)[C@@H]1Oc2ccc(C=O)c(O)c2[C@H]1O
InChIInChI=1S/C12H14O5/c1-12(2,16)11-10(15)8-7(17-11)4-3-6(5-13)9(8)14/h3-5,10-11,14-16H,1-2H3/t10-,11-/m1/s1
InChIKeyLMVZCBVTNKUNAG-GHMZBOCLSA-N
XLogP0.77
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde?
The IUPAC name of (2R,3R)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde (CID 11345419) is (2R,3R)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde.
What is the SMILES notation for (2R,3R)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde?
The canonical SMILES for (2R,3R)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde is CC(C)(O)[C@@H]1Oc2ccc(C=O)c(O)c2[C@H]1O.
What is the InChIKey of (2R,3R)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde?
The InChIKey is LMVZCBVTNKUNAG-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14O5/c1-12(2,16)11-10(15)8-7(17-11)4-3-6(5-13)9(8)14/h3-5,10-11,14-16H,1-2H3/t10-,11-/m1/s1.
What are the key properties of (2R,3R)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde?
(2R,3R)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde has a molecular weight of 238.24 g/mol, XLogP of 0.77, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3,4-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde is sourced from PubChem (CID 11345419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).