(2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol

C22H28O5 — CID 175600530

IUPAC(2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@H]3OC(C)C(O)C(O)C3O)ccc2C)cc1
InChIInChI=1S/C22H28O5/c1-4-26-18-9-6-15(7-10-18)11-17-12-16(8-5-13(17)2)22-21(25)20(24)19(23)14(3)27-22/h5-10,12,14,19-25H,4,11H2,1-3H3/t14?,19?,20?,21?,22-/m1/s1
InChIKeyPXCZGNOMAKBOKX-PSOQJASFSA-N
MW372.46 g/mol
LogP2.53
Rot. Bonds5

About (2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol

(2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol (PubChem CID 175600530) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol
PubChem CID175600530
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@H]3OC(C)C(O)C(O)C3O)ccc2C)cc1
InChIInChI=1S/C22H28O5/c1-4-26-18-9-6-15(7-10-18)11-17-12-16(8-5-13(17)2)22-21(25)20(24)19(23)14(3)27-22/h5-10,12,14,19-25H,4,11H2,1-3H3/t14?,19?,20?,21?,22-/m1/s1
InChIKeyPXCZGNOMAKBOKX-PSOQJASFSA-N
XLogP2.53
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.53
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
(2R,3R,4R,6S)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412884
(2S,3R,4R,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 57412797
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(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
(2S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
CID 145042029
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
N-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-N-methylacetamide
CID 66885398
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol (CID 175600530) is (2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@H]3OC(C)C(O)C(O)C3O)ccc2C)cc1.
What is the InChIKey of (2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol?
The InChIKey is PXCZGNOMAKBOKX-PSOQJASFSA-N. The full InChI is InChI=1S/C22H28O5/c1-4-26-18-9-6-15(7-10-18)11-17-12-16(8-5-13(17)2)22-21(25)20(24)19(23)14(3)27-22/h5-10,12,14,19-25H,4,11H2,1-3H3/t14?,19?,20?,21?,22-/m1/s1.
What are the key properties of (2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol?
(2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol has a molecular weight of 372.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 175600530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).