6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol

C21H25ClO6 — CID 126752020

IUPAC6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
SMILESCCOc1ccc(Cc2cc(C3(C)OC(O)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C21H25ClO6/c1-3-27-15-7-4-12(5-8-15)10-13-11-14(6-9-16(13)22)21(2)19(25)17(23)18(24)20(26)28-21/h4-9,11,17-20,23-26H,3,10H2,1-2H3
InChIKeyLQZCIHICPZHTLI-UHFFFAOYSA-N
MW408.88 g/mol
LogP1.98
Rot. Bonds5

About 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol

6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol (PubChem CID 126752020) has the molecular formula C21H25ClO6 and a molecular weight of 408.88 g/mol. Its IUPAC name is 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
PubChem CID126752020
Molecular FormulaC21H25ClO6
Molecular Weight408.88 g/mol
Exact Mass408.13
IUPAC Name6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
SMILESCCOc1ccc(Cc2cc(C3(C)OC(O)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C21H25ClO6/c1-3-27-15-7-4-12(5-8-15)10-13-11-14(6-9-16(13)22)21(2)19(25)17(23)18(24)20(26)28-21/h4-9,11,17-20,23-26H,3,10H2,1-2H3
InChIKeyLQZCIHICPZHTLI-UHFFFAOYSA-N
XLogP1.98
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane-3,4,5-triol
CID 67891768
(2R,3R,4S,5S,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
CID 56599351
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
(3R,4S,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,6-bis(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 155645905
(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 118458001
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 123355287
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 52914480
(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 118377806
1-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3-methyl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 163727935
(2R,3S,4S,5S)-5-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-hydroxymethyl]oxolane-2,3,4-triol
CID 166639277
[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methoxyacetate
CID 141370016
(4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol
CID 145272175

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol?
The IUPAC name of 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol (CID 126752020) is 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol.
What is the SMILES notation for 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol?
The canonical SMILES for 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol is CCOc1ccc(Cc2cc(C3(C)OC(O)C(O)C(O)C3O)ccc2Cl)cc1.
What is the InChIKey of 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol?
The InChIKey is LQZCIHICPZHTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO6/c1-3-27-15-7-4-12(5-8-15)10-13-11-14(6-9-16(13)22)21(2)19(25)17(23)18(24)20(26)28-21/h4-9,11,17-20,23-26H,3,10H2,1-2H3.
What are the key properties of 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol?
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol has a molecular weight of 408.88 g/mol, XLogP of 1.98, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol is sourced from PubChem (CID 126752020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).