(2S,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol

C19H19ClO6 — CID 11574420

IUPAC(2S,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol
SMILESC=C1O[C@@H](c2ccc(Cl)c(Oc3ccc(OC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H19ClO6/c1-10-16(21)17(22)18(23)19(25-10)11-3-8-14(20)15(9-11)26-13-6-4-12(24-2)5-7-13/h3-9,16-19,21-23H,1H2,2H3/t16-,17+,18-,19+/m1/s1
InChIKeyRCECZKGBIUFBDI-HCXYKTFWSA-N
MW378.81 g/mol
LogP2.81
Rot. Bonds4

About (2S,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol

(2S,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol (PubChem CID 11574420) has the molecular formula C19H19ClO6 and a molecular weight of 378.81 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol
PubChem CID11574420
Molecular FormulaC19H19ClO6
Molecular Weight378.81 g/mol
Exact Mass378.09
IUPAC Name(2S,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol
SMILESC=C1O[C@@H](c2ccc(Cl)c(Oc3ccc(OC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H19ClO6/c1-10-16(21)17(22)18(23)19(25-10)11-3-8-14(20)15(9-11)26-13-6-4-12(24-2)5-7-13/h3-9,16-19,21-23H,1H2,2H3/t16-,17+,18-,19+/m1/s1
InChIKeyRCECZKGBIUFBDI-HCXYKTFWSA-N
XLogP2.81
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol
CID 11531542
(2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 11711921
(2S,3S,4S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene-3,4-diol
CID 14991958
(2R,3S,4R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,4-diol
CID 14080194
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4,5-triol
CID 58587549
(2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 58592575
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 91527050
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol
CID 173047425
(2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154638802
(2R,3R,4R)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,4-diol
CID 11002087
(2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol
CID 58592566
(4S,5S)-5-(4-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one
CID 101402507

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol (CID 11574420) is (2S,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol is C=C1O[C@@H](c2ccc(Cl)c(Oc3ccc(OC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol?
The InChIKey is RCECZKGBIUFBDI-HCXYKTFWSA-N. The full InChI is InChI=1S/C19H19ClO6/c1-10-16(21)17(22)18(23)19(25-10)11-3-8-14(20)15(9-11)26-13-6-4-12(24-2)5-7-13/h3-9,16-19,21-23H,1H2,2H3/t16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol?
(2S,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol has a molecular weight of 378.81 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol is sourced from PubChem (CID 11574420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).