(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol

C22H27ClO5 — CID 126735493

IUPAC(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
SMILESCCOc1ccc(Cc2cc([C@@H]3OC(OCC)[C@@H](O)C[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO5/c1-3-26-17-8-5-14(6-9-17)11-16-12-15(7-10-18(16)23)21-19(24)13-20(25)22(28-21)27-4-2/h5-10,12,19-22,24-25H,3-4,11,13H2,1-2H3/t19-,20+,21+,22?/m1/s1
InChIKeyCYDPXOAIFQIXQU-ZPHWTRHBSA-N
MW406.91 g/mol
LogP3.88
Rot. Bonds7

About (2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol

(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol (PubChem CID 126735493) has the molecular formula C22H27ClO5 and a molecular weight of 406.91 g/mol. Its IUPAC name is (2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
PubChem CID126735493
Molecular FormulaC22H27ClO5
Molecular Weight406.91 g/mol
Exact Mass406.15
IUPAC Name(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
SMILESCCOc1ccc(Cc2cc([C@@H]3OC(OCC)[C@@H](O)C[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO5/c1-3-26-17-8-5-14(6-9-17)11-16-12-15(7-10-18(16)23)21-19(24)13-20(25)22(28-21)27-4-2/h5-10,12,19-22,24-25H,3-4,11,13H2,1-2H3/t19-,20+,21+,22?/m1/s1
InChIKeyCYDPXOAIFQIXQU-ZPHWTRHBSA-N
XLogP3.88
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(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)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 52914480
(3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol
CID 144637146
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632
(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,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol?
The IUPAC name of (2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol (CID 126735493) is (2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol.
What is the SMILES notation for (2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol?
The canonical SMILES for (2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol is CCOc1ccc(Cc2cc([C@@H]3OC(OCC)[C@@H](O)C[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol?
The InChIKey is CYDPXOAIFQIXQU-ZPHWTRHBSA-N. The full InChI is InChI=1S/C22H27ClO5/c1-3-26-17-8-5-14(6-9-17)11-16-12-15(7-10-18(16)23)21-19(24)13-20(25)22(28-21)27-4-2/h5-10,12,19-22,24-25H,3-4,11,13H2,1-2H3/t19-,20+,21+,22?/m1/s1.
What are the key properties of (2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol?
(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol has a molecular weight of 406.91 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol is sourced from PubChem (CID 126735493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).