(2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

C16H14O4 — CID 11414547

IUPAC(2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)O[C@H](CO)[C@@H](c1ccccc1)O2
InChIInChI=1S/C16H14O4/c17-9-11-6-7-13-14(8-11)19-15(10-18)16(20-13)12-4-2-1-3-5-12/h1-9,15-16,18H,10H2/t15-,16-/m1/s1
InChIKeySKXJZWFTANWXBB-HZPDHXFCSA-N
MW270.28 g/mol
LogP2.37
Rot. Bonds3

About (2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

(2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde (PubChem CID 11414547) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde.

Molecular Properties

Compound Name(2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
PubChem CID11414547
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name(2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)O[C@H](CO)[C@@H](c1ccccc1)O2
InChIInChI=1S/C16H14O4/c17-9-11-6-7-13-14(8-11)19-15(10-18)16(20-13)12-4-2-1-3-5-12/h1-9,15-16,18H,10H2/t15-,16-/m1/s1
InChIKeySKXJZWFTANWXBB-HZPDHXFCSA-N
XLogP2.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
The IUPAC name of (2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde (CID 11414547) is (2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde.
What is the SMILES notation for (2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
The canonical SMILES for (2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde is O=Cc1ccc2c(c1)O[C@H](CO)[C@@H](c1ccccc1)O2.
What is the InChIKey of (2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
The InChIKey is SKXJZWFTANWXBB-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H14O4/c17-9-11-6-7-13-14(8-11)19-15(10-18)16(20-13)12-4-2-1-3-5-12/h1-9,15-16,18H,10H2/t15-,16-/m1/s1.
What are the key properties of (2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
(2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde has a molecular weight of 270.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(hydroxymethyl)-2-phenyl-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde is sourced from PubChem (CID 11414547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).