(2R,3R)-3-hexyl-2,3-dihydrobenzo[g][1]benzofuran-2,5-diol

C18H22O3 — CID 102325892

IUPAC(2R,3R)-3-hexyl-2,3-dihydrobenzo[g][1]benzofuran-2,5-diol
SMILESCCCCCC[C@@H]1c2cc(O)c3ccccc3c2O[C@H]1O
InChIInChI=1S/C18H22O3/c1-2-3-4-5-10-14-15-11-16(19)12-8-6-7-9-13(12)17(15)21-18(14)20/h6-9,11,14,18-20H,2-5,10H2,1H3/t14-,18-/m1/s1
InChIKeySJAKQESDKXNBJY-RDTXWAMCSA-N
MW286.37 g/mol
LogP4.31
Rot. Bonds5

About (2R,3R)-3-hexyl-2,3-dihydrobenzo[g][1]benzofuran-2,5-diol

(2R,3R)-3-hexyl-2,3-dihydrobenzo[g][1]benzofuran-2,5-diol (PubChem CID 102325892) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2R,3R)-3-hexyl-2,3-dihydrobenzo[g][1]benzofuran-2,5-diol.

Molecular Properties

Compound Name(2R,3R)-3-hexyl-2,3-dihydrobenzo[g][1]benzofuran-2,5-diol
PubChem CID102325892
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(2R,3R)-3-hexyl-2,3-dihydrobenzo[g][1]benzofuran-2,5-diol
SMILESCCCCCC[C@@H]1c2cc(O)c3ccccc3c2O[C@H]1O
InChIInChI=1S/C18H22O3/c1-2-3-4-5-10-14-15-11-16(19)12-8-6-7-9-13(12)17(15)21-18(14)20/h6-9,11,14,18-20H,2-5,10H2,1H3/t14-,18-/m1/s1
InChIKeySJAKQESDKXNBJY-RDTXWAMCSA-N
XLogP4.31
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-octyl-2,3-dihydro-1-benzofuran-2,5-diol
CID 154715612
3,4-dihexoxynaphthalen-1-ol
CID 19873008
1,1'-biphenyl;hexadecane
CID 173308514
9-nonyl-9H-fluorene
CID 22568532
ethanol;2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
CID 139056102
1,4-dihydroxy-N-octylnaphthalene-2-carboxamide
CID 139806223
2-heptyl-3-(2-hydroxyphenyl)-2H-furan-5-one
CID 141028984
dodecane;phenol
CID 157210063
heptane;phenanthrene
CID 157482146
7,7-dihexylbenzo[c]fluorene-5,9-diol
CID 20754166
2,23,45,50-tetrahexyl-7,18,28,39-tetraoxa-9,16,30,37-tetrazaundecacyclo[22.18.5.53,22.08,17.010,15.027,46.029,38.031,36.040,44.06,51.019,49]dopentaconta-1(43),3(52),4,6(51),8,10,12,14,16,19(49),20,22(48),24(47),25,27(46),29,31,33,35,37,40(44),41-docosaene-4,21,25,42-tetrol
CID 101258138
(3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene
CID 69084900

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hexyl-2,3-dihydrobenzo[g][1]benzofuran-2,5-diol?
The IUPAC name of (2R,3R)-3-hexyl-2,3-dihydrobenzo[g][1]benzofuran-2,5-diol (CID 102325892) is (2R,3R)-3-hexyl-2,3-dihydrobenzo[g][1]benzofuran-2,5-diol.
What is the SMILES notation for (2R,3R)-3-hexyl-2,3-dihydrobenzo[g][1]benzofuran-2,5-diol?
The canonical SMILES for (2R,3R)-3-hexyl-2,3-dihydrobenzo[g][1]benzofuran-2,5-diol is CCCCCC[C@@H]1c2cc(O)c3ccccc3c2O[C@H]1O.
What is the InChIKey of (2R,3R)-3-hexyl-2,3-dihydrobenzo[g][1]benzofuran-2,5-diol?
The InChIKey is SJAKQESDKXNBJY-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H22O3/c1-2-3-4-5-10-14-15-11-16(19)12-8-6-7-9-13(12)17(15)21-18(14)20/h6-9,11,14,18-20H,2-5,10H2,1H3/t14-,18-/m1/s1.
What are the key properties of (2R,3R)-3-hexyl-2,3-dihydrobenzo[g][1]benzofuran-2,5-diol?
(2R,3R)-3-hexyl-2,3-dihydrobenzo[g][1]benzofuran-2,5-diol has a molecular weight of 286.37 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-hexyl-2,3-dihydrobenzo[g][1]benzofuran-2,5-diol is sourced from PubChem (CID 102325892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).