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

C18H28O4 — CID 53483973

IUPAC(1S,3S)-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-/m0/s1
InChIKeyVKMFJAVAGSMZBP-ROUUACIJSA-N
MW308.42 g/mol
LogP4.62
Rot. Bonds9

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

(1S,3S)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol (PubChem CID 53483973) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1S,3S)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol.

Molecular Properties

Compound Name(1S,3S)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol
PubChem CID53483973
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(1S,3S)-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-/m0/s1
InChIKeyVKMFJAVAGSMZBP-ROUUACIJSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol?
The IUPAC name of (1S,3S)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol (CID 53483973) is (1S,3S)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol.
What is the SMILES notation for (1S,3S)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol?
The canonical SMILES for (1S,3S)-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,3S)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol?
The InChIKey is VKMFJAVAGSMZBP-ROUUACIJSA-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-/m0/s1.
What are the key properties of (1S,3S)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol?
(1S,3S)-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,3S)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol is sourced from PubChem (CID 53483973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).