(3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol

C22H27ClO5 — CID 144637146

IUPAC(3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol
SMILESCCOc1ccc(Cc2cc(C3OC(C(C)O)CC(O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO5/c1-3-27-17-7-4-14(5-8-17)10-16-11-15(6-9-18(16)23)22-21(26)19(25)12-20(28-22)13(2)24/h4-9,11,13,19-22,24-26H,3,10,12H2,1-2H3/t13?,19?,20?,21-,22?/m1/s1
InChIKeyBKGPFTDBEMONIU-FHWSVKTASA-N
MW406.91 g/mol
LogP3.26
Rot. Bonds6

About (3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol

(3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol (PubChem CID 144637146) has the molecular formula C22H27ClO5 and a molecular weight of 406.91 g/mol. Its IUPAC name is (3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol
PubChem CID144637146
Molecular FormulaC22H27ClO5
Molecular Weight406.91 g/mol
Exact Mass406.15
IUPAC Name(3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol
SMILESCCOc1ccc(Cc2cc(C3OC(C(C)O)CC(O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO5/c1-3-27-17-7-4-14(5-8-17)10-16-11-15(6-9-18(16)23)22-21(26)19(25)12-20(28-22)13(2)24/h4-9,11,13,19-22,24-26H,3,10,12H2,1-2H3/t13?,19?,20?,21-,22?/m1/s1
InChIKeyBKGPFTDBEMONIU-FHWSVKTASA-N
XLogP3.26
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(4R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 163202917
(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
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(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
(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,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
CID 126735493
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol?
The IUPAC name of (3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol (CID 144637146) is (3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol.
What is the SMILES notation for (3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol?
The canonical SMILES for (3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol is CCOc1ccc(Cc2cc(C3OC(C(C)O)CC(O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol?
The InChIKey is BKGPFTDBEMONIU-FHWSVKTASA-N. The full InChI is InChI=1S/C22H27ClO5/c1-3-27-17-7-4-14(5-8-17)10-16-11-15(6-9-18(16)23)22-21(26)19(25)12-20(28-22)13(2)24/h4-9,11,13,19-22,24-26H,3,10,12H2,1-2H3/t13?,19?,20?,21-,22?/m1/s1.
What are the key properties of (3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol?
(3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol has a molecular weight of 406.91 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol is sourced from PubChem (CID 144637146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).