(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H28ClNO6 — CID 52914178

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCN1CCOc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc21
InChIInChI=1S/C23H28ClNO6/c1-2-25-7-8-30-18-6-3-13(10-17(18)25)9-15-11-14(4-5-16(15)24)23-22(29)21(28)20(27)19(12-26)31-23/h3-6,10-11,19-23,26-29H,2,7-9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyJKVDIQFAMLCYRL-ZQGJOIPISA-N
MW449.93 g/mol
LogP1.66
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 52914178) has the molecular formula C23H28ClNO6 and a molecular weight of 449.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID52914178
Molecular FormulaC23H28ClNO6
Molecular Weight449.93 g/mol
Exact Mass449.16
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCN1CCOc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc21
InChIInChI=1S/C23H28ClNO6/c1-2-25-7-8-30-18-6-3-13(10-17(18)25)9-15-11-14(4-5-16(15)24)23-22(29)21(28)20(27)19(12-26)31-23/h3-6,10-11,19-23,26-29H,2,7-9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyJKVDIQFAMLCYRL-ZQGJOIPISA-N
XLogP1.66
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

1-[6-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 52914182
(2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67115821
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
2-[4-chloro-3-[(1-ethylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78011483
(2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-benzodioxole-2,3'-oxolane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71539866
(2R,3R,4R,5S,6R)-2-[3-[(3-bromo-4-ethoxyphenyl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134256538
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxolan-3-yl)oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143419850
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-dioxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86566414
(3R,4R,5S,6R)-2-[3-[[4-(3-bicyclo[3.1.0]hexanyloxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71498872
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78011482
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70887957

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 52914178) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCN1CCOc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc21.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JKVDIQFAMLCYRL-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H28ClNO6/c1-2-25-7-8-30-18-6-3-13(10-17(18)25)9-15-11-14(4-5-16(15)24)23-22(29)21(28)20(27)19(12-26)31-23/h3-6,10-11,19-23,26-29H,2,7-9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 449.93 g/mol, XLogP of 1.66, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 52914178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).