(E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol

C14H18O3 — CID 163014284

IUPAC(E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol
SMILESC/C=C/[C@H](O)[C@H](O)C[C@H]1OCc2ccccc21
InChIInChI=1S/C14H18O3/c1-2-5-12(15)13(16)8-14-11-7-4-3-6-10(11)9-17-14/h2-7,12-16H,8-9H2,1H3/b5-2+/t12-,13+,14+/m0/s1
InChIKeyVVDFJJZWKCQBJC-AIVBWKQFSA-N
MW234.30 g/mol
LogP1.95
Rot. Bonds4

About (E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol

(E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol (PubChem CID 163014284) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol.

Molecular Properties

Compound Name(E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol
PubChem CID163014284
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol
SMILESC/C=C/[C@H](O)[C@H](O)C[C@H]1OCc2ccccc21
InChIInChI=1S/C14H18O3/c1-2-5-12(15)13(16)8-14-11-7-4-3-6-10(11)9-17-14/h2-7,12-16H,8-9H2,1H3/b5-2+/t12-,13+,14+/m0/s1
InChIKeyVVDFJJZWKCQBJC-AIVBWKQFSA-N
XLogP1.95
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol?
The IUPAC name of (E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol (CID 163014284) is (E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol.
What is the SMILES notation for (E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol?
The canonical SMILES for (E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol is C/C=C/[C@H](O)[C@H](O)C[C@H]1OCc2ccccc21.
What is the InChIKey of (E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol?
The InChIKey is VVDFJJZWKCQBJC-AIVBWKQFSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-5-12(15)13(16)8-14-11-7-4-3-6-10(11)9-17-14/h2-7,12-16H,8-9H2,1H3/b5-2+/t12-,13+,14+/m0/s1.
What are the key properties of (E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol?
(E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol has a molecular weight of 234.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-1-[(1R)-1,3-dihydro-2-benzofuran-1-yl]hex-4-ene-2,3-diol is sourced from PubChem (CID 163014284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).