(1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol

C18H28O4 — CID 53483974

IUPAC(1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol
SMILESCCCCCCCC[C@]1(OC)O[C@@H](OC)c2c(O)cccc21
InChIInChI=1S/C18H28O4/c1-4-5-6-7-8-9-13-18(21-3)14-11-10-12-15(19)16(14)17(20-2)22-18/h10-12,17,19H,4-9,13H2,1-3H3/t17-,18+/m1/s1
InChIKeyVKMFJAVAGSMZBP-MSOLQXFVSA-N
MW308.42 g/mol
LogP4.62
Rot. Bonds9

About (1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol

(1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol (PubChem CID 53483974) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol.

Molecular Properties

Compound Name(1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol
PubChem CID53483974
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol
SMILESCCCCCCCC[C@]1(OC)O[C@@H](OC)c2c(O)cccc21
InChIInChI=1S/C18H28O4/c1-4-5-6-7-8-9-13-18(21-3)14-11-10-12-15(19)16(14)17(20-2)22-18/h10-12,17,19H,4-9,13H2,1-3H3/t17-,18+/m1/s1
InChIKeyVKMFJAVAGSMZBP-MSOLQXFVSA-N
XLogP4.62
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol with MolForge

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Related Compounds

Varioxiranediol A
CID 139589772
Cladoacetal A
CID 636736
1-(1,3-Dihydro-4-hydroxy-1-isobenzofuran
CID 14035462
Paecilocin B, (rel)-
CID 53483973
4-dodecyl-2-(5-methyl-1,2,4-trioxolan-3-yl)-Phenol
CID 177843274
Trichoether A
CID 86765265
2-[[(2S,3S,4Z,5R)-4-[(2E,4E)-hexa-2,4-dienylidene]-2,5-dimethoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol
CID 86765267
2-[[(2S,3S,4E)-4-[(2E,4E)-hexa-2,4-dienylidene]-2-methoxy-2-methyloxolan-3-yl]oxymethyl]-3-propylphenol
CID 86765278
(2R,3S)-1-[(1R)-4-hydroxy-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol
CID 137648792
Cladoacetal B
CID 11052726
Pestalospirane A
CID 56600681
Pestalospirane B
CID 56600874

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol?
The IUPAC name of (1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol (CID 53483974) is (1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol.
What is the SMILES notation for (1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol?
The canonical SMILES for (1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol is CCCCCCCC[C@]1(OC)O[C@@H](OC)c2c(O)cccc21.
What is the InChIKey of (1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol?
The InChIKey is VKMFJAVAGSMZBP-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H28O4/c1-4-5-6-7-8-9-13-18(21-3)14-11-10-12-15(19)16(14)17(20-2)22-18/h10-12,17,19H,4-9,13H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of (1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol?
(1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol has a molecular weight of 308.42 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol is sourced from PubChem (CID 53483974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).