4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol

C19H26O6 — CID 75215909

IUPAC4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol
SMILESCOc1cc(CCCO)cc2c1OC(C1=CC(O)C(O)CC1)C2CO
InChIInChI=1S/C19H26O6/c1-24-17-8-11(3-2-6-20)7-13-14(10-21)18(25-19(13)17)12-4-5-15(22)16(23)9-12/h7-9,14-16,18,20-23H,2-6,10H2,1H3
InChIKeyRAROOKDBJRIINZ-UHFFFAOYSA-N
MW350.41 g/mol
LogP0.90
Rot. Bonds6

About 4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol

4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol (PubChem CID 75215909) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol
PubChem CID75215909
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol
SMILESCOc1cc(CCCO)cc2c1OC(C1=CC(O)C(O)CC1)C2CO
InChIInChI=1S/C19H26O6/c1-24-17-8-11(3-2-6-20)7-13-14(10-21)18(25-19(13)17)12-4-5-15(22)16(23)9-12/h7-9,14-16,18,20-23H,2-6,10H2,1H3
InChIKeyRAROOKDBJRIINZ-UHFFFAOYSA-N
XLogP0.90
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol?
The IUPAC name of 4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol (CID 75215909) is 4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol.
What is the SMILES notation for 4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol?
The canonical SMILES for 4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol is COc1cc(CCCO)cc2c1OC(C1=CC(O)C(O)CC1)C2CO.
What is the InChIKey of 4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol?
The InChIKey is RAROOKDBJRIINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-24-17-8-11(3-2-6-20)7-13-14(10-21)18(25-19(13)17)12-4-5-15(22)16(23)9-12/h7-9,14-16,18,20-23H,2-6,10H2,1H3.
What are the key properties of 4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol?
4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol has a molecular weight of 350.41 g/mol, XLogP of 0.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol is sourced from PubChem (CID 75215909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).