(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

C26H28O6S — CID 158700764

IUPAC(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
SMILESCc1ccc(-c2ccc(Cc3cc([C@@]45OC[C@@](CO)(O4)[C@@H](O)[C@H](O)[C@H]5O)ccc3C)s2)cc1
InChIInChI=1S/C26H28O6S/c1-15-3-6-17(7-4-15)21-10-9-20(33-21)12-18-11-19(8-5-16(18)2)26-24(30)22(28)23(29)25(13-27,32-26)14-31-26/h3-11,22-24,27-30H,12-14H2,1-2H3/t22-,23-,24+,25+,26+/m0/s1
InChIKeyKIEFUDBUYJDCMV-FZPKUJNRSA-N
MW468.57 g/mol
LogP2.65
Rot. Bonds5

About (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

(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 (PubChem CID 158700764) has the molecular formula C26H28O6S and a molecular weight of 468.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158700764
Molecular FormulaC26H28O6S
Molecular Weight468.57 g/mol
Exact Mass468.16
IUPAC Name(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
SMILESCc1ccc(-c2ccc(Cc3cc([C@@]45OC[C@@](CO)(O4)[C@@H](O)[C@H](O)[C@H]5O)ccc3C)s2)cc1
InChIInChI=1S/C26H28O6S/c1-15-3-6-17(7-4-15)21-10-9-20(33-21)12-18-11-19(8-5-16(18)2)26-24(30)22(28)23(29)25(13-27,32-26)14-31-26/h3-11,22-24,27-30H,12-14H2,1-2H3/t22-,23-,24+,25+,26+/m0/s1
InChIKeyKIEFUDBUYJDCMV-FZPKUJNRSA-N
XLogP2.65
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(-c2ccc(Cc3cc([C@@]45OC[C@@](CO)(O4)[C@@H](O)[C@H](O)[C@H]5O)ccc3C)s2)cc1.
What is the InChIKey of (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?
The InChIKey is KIEFUDBUYJDCMV-FZPKUJNRSA-N. The full InChI is InChI=1S/C26H28O6S/c1-15-3-6-17(7-4-15)21-10-9-20(33-21)12-18-11-19(8-5-16(18)2)26-24(30)22(28)23(29)25(13-27,32-26)14-31-26/h3-11,22-24,27-30H,12-14H2,1-2H3/t22-,23-,24+,25+,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.57 g/mol, XLogP of 2.65, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158700764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).