(2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H25FO6 — CID 170378958

IUPAC(2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C(/C=C(Cc1cc2ccccc2o1)\C(F)=C/C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H25FO6/c1-3-16(23)14(10-15-9-13-6-4-5-7-17(13)28-15)8-12(2)22-21(27)20(26)19(25)18(11-24)29-22/h3-9,18-22,24-27H,2,10-11H2,1H3/b14-8-,16-3+/t18-,19-,20+,21-,22+/m1/s1
InChIKeyFYDBKBAWHCCPIY-OJHFWXIBSA-N
MW404.43 g/mol
LogP2.17
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170378958) has the molecular formula C22H25FO6 and a molecular weight of 404.43 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID170378958
Molecular FormulaC22H25FO6
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name(2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C(/C=C(Cc1cc2ccccc2o1)\C(F)=C/C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H25FO6/c1-3-16(23)14(10-15-9-13-6-4-5-7-17(13)28-15)8-12(2)22-21(27)20(26)19(25)18(11-24)29-22/h3-9,18-22,24-27H,2,10-11H2,1H3/b14-8-,16-3+/t18-,19-,20+,21-,22+/m1/s1
InChIKeyFYDBKBAWHCCPIY-OJHFWXIBSA-N
XLogP2.17
TPSA103.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
CID 156725408
CID 156725408
1-(1-benzofuran-2-yl)propan-2-imine
CID 91044336
phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
CID 146166302
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;pentaphene
CID 159584072
3-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxymethyl]chromen-2-one
CID 118707323
(2S,3R,4R,5S,6R)-2-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46229000
(3R,4R,5S)-2-[(2Z,4E)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoro-6-methoxyhepta-2,4,6-trienyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 88944892
(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(naphthalen-1-ylmethylamino)methyl]oxane-3,4,5-triol
CID 155998769
(2S)-2-(1-benzofuran-2-ylmethylamino)-3-methylbutan-1-ol
CID 79254599
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170378958) is (2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C(/C=C(Cc1cc2ccccc2o1)\C(F)=C/C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FYDBKBAWHCCPIY-OJHFWXIBSA-N. The full InChI is InChI=1S/C22H25FO6/c1-3-16(23)14(10-15-9-13-6-4-5-7-17(13)28-15)8-12(2)22-21(27)20(26)19(25)18(11-24)29-22/h3-9,18-22,24-27H,2,10-11H2,1H3/b14-8-,16-3+/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 404.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[(3Z,5E)-4-(1-benzofuran-2-ylmethyl)-5-fluorohepta-1,3,5-trien-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170378958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).