(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol

C26H34ClNO6 — CID 143959146

IUPAC(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3OC(CN4CCC[C@H]4CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C26H34ClNO6/c1-2-33-20-8-5-16(6-9-20)12-18-13-17(7-10-21(18)27)26-25(32)24(31)23(30)22(34-26)14-28-11-3-4-19(28)15-29/h5-10,13,19,22-26,29-32H,2-4,11-12,14-15H2,1H3/t19-,22?,23+,24-,25+,26-/m0/s1
InChIKeyZELQMNJTTSYMED-RFEILVCYSA-N
MW492.01 g/mol
LogP2.31
Rot. Bonds8

About (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol

(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol (PubChem CID 143959146) has the molecular formula C26H34ClNO6 and a molecular weight of 492.01 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol
PubChem CID143959146
Molecular FormulaC26H34ClNO6
Molecular Weight492.01 g/mol
Exact Mass491.21
IUPAC Name(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3OC(CN4CCC[C@H]4CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C26H34ClNO6/c1-2-33-20-8-5-16(6-9-20)12-18-13-17(7-10-21(18)27)26-25(32)24(31)23(30)22(34-26)14-28-11-3-4-19(28)15-29/h5-10,13,19,22-26,29-32H,2-4,11-12,14-15H2,1H3/t19-,22?,23+,24-,25+,26-/m0/s1
InChIKeyZELQMNJTTSYMED-RFEILVCYSA-N
XLogP2.31
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.01
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol with MolForge

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Related Compounds

[(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 45111846
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163447915
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 71491052
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol (CID 143959146) is (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@H]3OC(CN4CCC[C@H]4CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol?
The InChIKey is ZELQMNJTTSYMED-RFEILVCYSA-N. The full InChI is InChI=1S/C26H34ClNO6/c1-2-33-20-8-5-16(6-9-20)12-18-13-17(7-10-21(18)27)26-25(32)24(31)23(30)22(34-26)14-28-11-3-4-19(28)15-29/h5-10,13,19,22-26,29-32H,2-4,11-12,14-15H2,1H3/t19-,22?,23+,24-,25+,26-/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol?
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol has a molecular weight of 492.01 g/mol, XLogP of 2.31, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 143959146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).