(2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one

C22H25ClO6 — CID 118974025

IUPAC(2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
SMILESCCOc1ccc(Cc2cc([C@H]3CC(O)C(=O)[C@@H](CO)O3)c(OC)cc2Cl)cc1
InChIInChI=1S/C22H25ClO6/c1-3-28-15-6-4-13(5-7-15)8-14-9-16(19(27-2)10-17(14)23)20-11-18(25)22(26)21(12-24)29-20/h4-7,9-10,18,20-21,24-25H,3,8,11-12H2,1-2H3/t18?,20-,21-/m1/s1
InChIKeyRPAQYISDXPGAOB-VTVVEXCCSA-N
MW420.89 g/mol
LogP3.09
Rot. Bonds7

About (2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one

(2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one (PubChem CID 118974025) has the molecular formula C22H25ClO6 and a molecular weight of 420.89 g/mol. Its IUPAC name is (2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one.

Molecular Properties

Compound Name(2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
PubChem CID118974025
Molecular FormulaC22H25ClO6
Molecular Weight420.89 g/mol
Exact Mass420.13
IUPAC Name(2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
SMILESCCOc1ccc(Cc2cc([C@H]3CC(O)C(=O)[C@@H](CO)O3)c(OC)cc2Cl)cc1
InChIInChI=1S/C22H25ClO6/c1-3-28-15-6-4-13(5-7-15)8-14-9-16(19(27-2)10-17(14)23)20-11-18(25)22(26)21(12-24)29-20/h4-7,9-10,18,20-21,24-25H,3,8,11-12H2,1-2H3/t18?,20-,21-/m1/s1
InChIKeyRPAQYISDXPGAOB-VTVVEXCCSA-N
XLogP3.09
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 145042064
6-[3-[(4-ethoxyphenyl)methyl]-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
CID 145042151
(2R,4R,6S)-6-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethoxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-one
CID 145042131
2-[2-ethoxy-5-[(4-ethoxyphenyl)methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 145041957
3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide
CID 143959041
6-[5-(1-benzothiophen-2-ylmethyl)-2-ethoxy-4-fluorophenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one
CID 145042205
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol
CID 137410082
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-one
CID 145042042
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
The IUPAC name of (2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one (CID 118974025) is (2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one.
What is the SMILES notation for (2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
The canonical SMILES for (2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one is CCOc1ccc(Cc2cc([C@H]3CC(O)C(=O)[C@@H](CO)O3)c(OC)cc2Cl)cc1.
What is the InChIKey of (2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
The InChIKey is RPAQYISDXPGAOB-VTVVEXCCSA-N. The full InChI is InChI=1S/C22H25ClO6/c1-3-28-15-6-4-13(5-7-15)8-14-9-16(19(27-2)10-17(14)23)20-11-18(25)22(26)21(12-24)29-20/h4-7,9-10,18,20-21,24-25H,3,8,11-12H2,1-2H3/t18?,20-,21-/m1/s1.
What are the key properties of (2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one?
(2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one has a molecular weight of 420.89 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-4-hydroxy-2-(hydroxymethyl)oxan-3-one is sourced from PubChem (CID 118974025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).