(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol

C20H26O8 — CID 146683556

IUPAC(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol
SMILESCC=CC=C[C@H]1Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)cc(O)c2O1
InChIInChI=1S/C20H26O8/c1-3-4-5-6-12-7-11-8-13(9-14(22)18(11)26-12)27-20-17(24)16(23)19(25-2)15(10-21)28-20/h3-6,8-9,12,15-17,19-24H,7,10H2,1-2H3/t12-,15+,16+,17+,19+,20+/m0/s1
InChIKeyFDEFVNRVFBOZML-BOYOGRNWSA-N
MW394.42 g/mol
LogP0.66
Rot. Bonds6

About (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol

(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol (PubChem CID 146683556) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol
PubChem CID146683556
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol
SMILESCC=CC=C[C@H]1Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)cc(O)c2O1
InChIInChI=1S/C20H26O8/c1-3-4-5-6-12-7-11-8-13(9-14(22)18(11)26-12)27-20-17(24)16(23)19(25-2)15(10-21)28-20/h3-6,8-9,12,15-17,19-24H,7,10H2,1-2H3/t12-,15+,16+,17+,19+,20+/m0/s1
InChIKeyFDEFVNRVFBOZML-BOYOGRNWSA-N
XLogP0.66
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one
CID 56657020
(2S,3R,4R,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 102274085
(2S,3S)-8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5,6-dihydroxy-2,3-dimethyl-2,3-dihydrobenzo[g]chromen-4-one
CID 86573929
(4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione
CID 66575602
(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 56632603
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
(2R,4S,5S)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 153463753
(3R,4R,5R)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 58090235
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol
CID 175319067
1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylpropan-1-one
CID 5326318
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177418091
6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol;methane
CID 163618143

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol (CID 146683556) is (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol is CC=CC=C[C@H]1Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)cc(O)c2O1.
What is the InChIKey of (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol?
The InChIKey is FDEFVNRVFBOZML-BOYOGRNWSA-N. The full InChI is InChI=1S/C20H26O8/c1-3-4-5-6-12-7-11-8-13(9-14(22)18(11)26-12)27-20-17(24)16(23)19(25-2)15(10-21)28-20/h3-6,8-9,12,15-17,19-24H,7,10H2,1-2H3/t12-,15+,16+,17+,19+,20+/m0/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol?
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol has a molecular weight of 394.42 g/mol, XLogP of 0.66, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol is sourced from PubChem (CID 146683556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).