(1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

C24H23FO5S — CID 163202573

IUPAC(1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCc1ccc(C23OC[C@@H](O2)[C@@H](O)[C@H](O)[C@H]3O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H23FO5S/c1-13-2-5-16(24-23(28)22(27)21(26)19(30-24)12-29-24)10-15(13)11-18-8-9-20(31-18)14-3-6-17(25)7-4-14/h2-10,19,21-23,26-28H,11-12H2,1H3/t19-,21-,22+,23-,24?/m1/s1
InChIKeyGSYSCFDNSVZDOK-KKEQRHKBSA-N
MW442.51 g/mol
LogP3.12
Rot. Bonds4

About (1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

(1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 163202573) has the molecular formula C24H23FO5S and a molecular weight of 442.51 g/mol. Its IUPAC name is (1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name(1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID163202573
Molecular FormulaC24H23FO5S
Molecular Weight442.51 g/mol
Exact Mass442.13
IUPAC Name(1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCc1ccc(C23OC[C@@H](O2)[C@@H](O)[C@H](O)[C@H]3O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C24H23FO5S/c1-13-2-5-16(24-23(28)22(27)21(26)19(30-24)12-29-24)10-15(13)11-18-8-9-20(31-18)14-3-6-17(25)7-4-14/h2-10,19,21-23,26-28H,11-12H2,1H3/t19-,21-,22+,23-,24?/m1/s1
InChIKeyGSYSCFDNSVZDOK-KKEQRHKBSA-N
XLogP3.12
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol with MolForge

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Related Compounds

5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 145103770
(3R,4S,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 129147869
(1R,2S,3S,4R,5R)-1-(hydroxymethyl)-5-[4-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 158700764
CID 88924789
CID 88924789
5,5-difluoro-4-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 78003561
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxan-3-ol
CID 118458003
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360408
methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 158248126
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763
(2S,3R,5R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169435610
(2S,3R,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971378
(2S,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66576978

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of (1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 163202573) is (1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for (1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for (1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is Cc1ccc(C23OC[C@@H](O2)[C@@H](O)[C@H](O)[C@H]3O)cc1Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of (1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is GSYSCFDNSVZDOK-KKEQRHKBSA-N. The full InChI is InChI=1S/C24H23FO5S/c1-13-2-5-16(24-23(28)22(27)21(26)19(30-24)12-29-24)10-15(13)11-18-8-9-20(31-18)14-3-6-17(25)7-4-14/h2-10,19,21-23,26-28H,11-12H2,1H3/t19-,21-,22+,23-,24?/m1/s1.
What are the key properties of (1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
(1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 442.51 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 163202573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).