(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

C23H29FO6S — CID 88944892

IUPAC(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
SMILESC=C(/C=C(F)\C(=C/CC1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)CC1Cc2ccccc2S1)OC
InChIInChI=1S/C23H29FO6S/c1-13(29-2)9-17(24)14(10-16-11-15-5-3-4-6-20(15)31-16)7-8-18-21(26)23(28)22(27)19(12-25)30-18/h3-7,9,16,18-19,21-23,25-28H,1,8,10-12H2,2H3/b14-7-,17-9+/t16?,18?,19?,21-,22+,23+/m0/s1
InChIKeyAZWSFARHOLHRRW-RNTDBQNLSA-N
MW452.54 g/mol
LogP2.27
Rot. Bonds8

About (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

(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 (PubChem CID 88944892) has the molecular formula C23H29FO6S and a molecular weight of 452.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88944892
Molecular FormulaC23H29FO6S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC Name(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
SMILESC=C(/C=C(F)\C(=C/CC1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)CC1Cc2ccccc2S1)OC
InChIInChI=1S/C23H29FO6S/c1-13(29-2)9-17(24)14(10-16-11-15-5-3-4-6-20(15)31-16)7-8-18-21(26)23(28)22(27)19(12-25)30-18/h3-7,9,16,18-19,21-23,25-28H,1,8,10-12H2,2H3/b14-7-,17-9+/t16?,18?,19?,21-,22+,23+/m0/s1
InChIKeyAZWSFARHOLHRRW-RNTDBQNLSA-N
XLogP2.27
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71057666
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylbut-2-en-1-amine
CID 106188620
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-prop-2-enoxyethanamine
CID 114264703
2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 79212476
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxy-2-methylpropan-1-amine
CID 79223006
methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 79228338
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,4-dimethylpentan-1-amine
CID 79227512
4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid
CID 104680852
(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
methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate
CID 79213130
1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 79211924
2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol
CID 14259408

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(/C=C(F)\C(=C/CC1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)CC1Cc2ccccc2S1)OC.
What is the InChIKey of (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?
The InChIKey is AZWSFARHOLHRRW-RNTDBQNLSA-N. The full InChI is InChI=1S/C23H29FO6S/c1-13(29-2)9-17(24)14(10-16-11-15-5-3-4-6-20(15)31-16)7-8-18-21(26)23(28)22(27)19(12-25)30-18/h3-7,9,16,18-19,21-23,25-28H,1,8,10-12H2,2H3/b14-7-,17-9+/t16?,18?,19?,21-,22+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.54 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88944892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).