(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H27ClO6S — CID 56680436

IUPAC(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ccc(OC4CCCC4)cc3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H27ClO6S/c23-22-13(9-12-5-7-15(8-6-12)28-14-3-1-2-4-14)10-17(30-22)21-20(27)19(26)18(25)16(11-24)29-21/h5-8,10,14,16,18-21,24-27H,1-4,9,11H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyAJSOYBDIYHFPDU-RQXATKFSSA-N
MW454.97 g/mol
LogP2.83
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56680436) has the molecular formula C22H27ClO6S and a molecular weight of 454.97 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56680436
Molecular FormulaC22H27ClO6S
Molecular Weight454.97 g/mol
Exact Mass454.12
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ccc(OC4CCCC4)cc3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H27ClO6S/c23-22-13(9-12-5-7-15(8-6-12)28-14-3-1-2-4-14)10-17(30-22)21-20(27)19(26)18(25)16(11-24)29-21/h5-8,10,14,16,18-21,24-27H,1-4,9,11H2/t16-,18-,19+,20-,21+/m1/s1
InChIKeyAJSOYBDIYHFPDU-RQXATKFSSA-N
XLogP2.83
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56680436) is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc(Cc3ccc(OC4CCCC4)cc3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AJSOYBDIYHFPDU-RQXATKFSSA-N. The full InChI is InChI=1S/C22H27ClO6S/c23-22-13(9-12-5-7-15(8-6-12)28-14-3-1-2-4-14)10-17(30-22)21-20(27)19(26)18(25)16(11-24)29-21/h5-8,10,14,16,18-21,24-27H,1-4,9,11H2/t16-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 454.97 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-cyclopentyloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56680436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).