(2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol

C15H22O4 — CID 139589772

IUPAC(2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol
SMILESCCC[C@H](O)[C@H](O)C[C@H]1OCc2c(OC)cccc21
InChIInChI=1S/C15H22O4/c1-3-5-12(16)13(17)8-15-10-6-4-7-14(18-2)11(10)9-19-15/h4,6-7,12-13,15-17H,3,5,8-9H2,1-2H3/t12-,13+,15+/m0/s1
InChIKeyAKISWEDXENVJGK-GZBFAFLISA-N
MW266.34 g/mol
LogP2.18
Rot. Bonds6

About (2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol

(2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol (PubChem CID 139589772) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol.

Molecular Properties

Compound Name(2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol
PubChem CID139589772
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol
SMILESCCC[C@H](O)[C@H](O)C[C@H]1OCc2c(OC)cccc21
InChIInChI=1S/C15H22O4/c1-3-5-12(16)13(17)8-15-10-6-4-7-14(18-2)11(10)9-19-15/h4,6-7,12-13,15-17H,3,5,8-9H2,1-2H3/t12-,13+,15+/m0/s1
InChIKeyAKISWEDXENVJGK-GZBFAFLISA-N
XLogP2.18
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-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 (2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol?
The IUPAC name of (2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol (CID 139589772) is (2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol.
What is the SMILES notation for (2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol?
The canonical SMILES for (2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol is CCC[C@H](O)[C@H](O)C[C@H]1OCc2c(OC)cccc21.
What is the InChIKey of (2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol?
The InChIKey is AKISWEDXENVJGK-GZBFAFLISA-N. The full InChI is InChI=1S/C15H22O4/c1-3-5-12(16)13(17)8-15-10-6-4-7-14(18-2)11(10)9-19-15/h4,6-7,12-13,15-17H,3,5,8-9H2,1-2H3/t12-,13+,15+/m0/s1.
What are the key properties of (2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol?
(2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol has a molecular weight of 266.34 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[(1R)-4-methoxy-1,3-dihydro-2-benzofuran-1-yl]hexane-2,3-diol is sourced from PubChem (CID 139589772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).