[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone

C21H23ClO7 — CID 155899284

IUPAC[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C21H23ClO7/c1-2-28-13-6-3-11(4-7-13)17(24)14-9-12(5-8-15(14)22)21-20(27)19(26)18(25)16(10-23)29-21/h3-9,16,18-21,23,25-27H,2,10H2,1H3
InChIKeyYPBPJGIQJRTYNA-UHFFFAOYSA-N
MW422.86 g/mol
LogP1.48
Rot. Bonds6

About [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone

[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone (PubChem CID 155899284) has the molecular formula C21H23ClO7 and a molecular weight of 422.86 g/mol. Its IUPAC name is [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
PubChem CID155899284
Molecular FormulaC21H23ClO7
Molecular Weight422.86 g/mol
Exact Mass422.11
IUPAC Name[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C21H23ClO7/c1-2-28-13-6-3-11(4-7-13)17(24)14-9-12(5-8-15(14)22)21-20(27)19(26)18(25)16(10-23)29-21/h3-9,16,18-21,23,25-27H,2,10H2,1H3
InChIKeyYPBPJGIQJRTYNA-UHFFFAOYSA-N
XLogP1.48
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 45485093
[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-[4-(oxolan-3-yloxy)phenyl]methanone
CID 138112239
(2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154638802
(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
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535
[(3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate
CID 153338140
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 71491052
(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
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);ethanol;methane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;dihydrate
CID 158649042

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone (CID 155899284) is [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)c2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1.
What is the InChIKey of [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone?
The InChIKey is YPBPJGIQJRTYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO7/c1-2-28-13-6-3-11(4-7-13)17(24)14-9-12(5-8-15(14)22)21-20(27)19(26)18(25)16(10-23)29-21/h3-9,16,18-21,23,25-27H,2,10H2,1H3.
What are the key properties of [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone?
[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone has a molecular weight of 422.86 g/mol, XLogP of 1.48, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 155899284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).