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

C22H26ClNO6 — CID 52914180

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN1CCOc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc21
InChIInChI=1S/C22H26ClNO6/c1-24-6-7-29-17-5-2-12(9-16(17)24)8-14-10-13(3-4-15(14)23)22-21(28)20(27)19(26)18(11-25)30-22/h2-5,9-10,18-22,25-28H,6-8,11H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyVDMIGDKNMBPOOL-BDHVOXNPSA-N
MW435.90 g/mol
LogP1.27
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methyl-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-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 52914180) has the molecular formula C22H26ClNO6 and a molecular weight of 435.90 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methyl-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-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID52914180
Molecular FormulaC22H26ClNO6
Molecular Weight435.90 g/mol
Exact Mass435.14
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN1CCOc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc21
InChIInChI=1S/C22H26ClNO6/c1-24-6-7-29-17-5-2-12(9-16(17)24)8-14-10-13(3-4-15(14)23)22-21(28)20(27)19(26)18(11-25)30-22/h2-5,9-10,18-22,25-28H,6-8,11H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyVDMIGDKNMBPOOL-BDHVOXNPSA-N
XLogP1.27
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methyl-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-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 52914180) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methyl-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-methyl-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-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CN1CCOc2ccc(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-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VDMIGDKNMBPOOL-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H26ClNO6/c1-24-6-7-29-17-5-2-12(9-16(17)24)8-14-10-13(3-4-15(14)23)22-21(28)20(27)19(26)18(11-25)30-22/h2-5,9-10,18-22,25-28H,6-8,11H2,1H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methyl-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-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 435.90 g/mol, XLogP of 1.27, 4 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-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 52914180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).