(4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol

C21H25ClO5 — CID 145272175

IUPAC(4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol
SMILESCCOc1ccc(Cc2cc(C3(O)C[C@@H](O)C[C@@H](CO)O3)ccc2Cl)cc1
InChIInChI=1S/C21H25ClO5/c1-2-26-18-6-3-14(4-7-18)9-15-10-16(5-8-20(15)22)21(25)12-17(24)11-19(13-23)27-21/h3-8,10,17,19,23-25H,2,9,11-13H2,1H3/t17-,19-,21?/m0/s1
InChIKeyWBNIUUSRTUWJNM-PZFGBKGUSA-N
MW392.88 g/mol
LogP3.01
Rot. Bonds6

About (4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol

(4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol (PubChem CID 145272175) has the molecular formula C21H25ClO5 and a molecular weight of 392.88 g/mol. Its IUPAC name is (4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol.

Molecular Properties

Compound Name(4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol
PubChem CID145272175
Molecular FormulaC21H25ClO5
Molecular Weight392.88 g/mol
Exact Mass392.14
IUPAC Name(4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol
SMILESCCOc1ccc(Cc2cc(C3(O)C[C@@H](O)C[C@@H](CO)O3)ccc2Cl)cc1
InChIInChI=1S/C21H25ClO5/c1-2-26-18-6-3-14(4-7-18)9-15-10-16(5-8-20(15)22)21(25)12-17(24)11-19(13-23)27-21/h3-8,10,17,19,23-25H,2,9,11-13H2,1H3/t17-,19-,21?/m0/s1
InChIKeyWBNIUUSRTUWJNM-PZFGBKGUSA-N
XLogP3.01
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 123355287
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
(2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane
CID 144812962
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol
CID 126752223
2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 144801648
(1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 118457969
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
CID 126752020
(1S,2R,4S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-diol
CID 126639262
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane-3,4,5-triol
CID 67891768
(3R,4'S,6'S)-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 135128998

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol?
The IUPAC name of (4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol (CID 145272175) is (4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol.
What is the SMILES notation for (4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol?
The canonical SMILES for (4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol is CCOc1ccc(Cc2cc(C3(O)C[C@@H](O)C[C@@H](CO)O3)ccc2Cl)cc1.
What is the InChIKey of (4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol?
The InChIKey is WBNIUUSRTUWJNM-PZFGBKGUSA-N. The full InChI is InChI=1S/C21H25ClO5/c1-2-26-18-6-3-14(4-7-18)9-15-10-16(5-8-20(15)22)21(25)12-17(24)11-19(13-23)27-21/h3-8,10,17,19,23-25H,2,9,11-13H2,1H3/t17-,19-,21?/m0/s1.
What are the key properties of (4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol?
(4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol has a molecular weight of 392.88 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol is sourced from PubChem (CID 145272175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).