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

C23H28ClNO6 — CID 52914389

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1(C)CNc2cc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4O)ccc3Cl)ccc2O1
InChIInChI=1S/C23H28ClNO6/c1-23(2)11-25-16-8-12(3-6-17(16)31-23)7-14-9-13(4-5-15(14)24)22-21(29)20(28)19(27)18(10-26)30-22/h3-6,8-9,18-22,25-29H,7,10-11H2,1-2H3/t18-,19-,20+,21?,22+/m1/s1
InChIKeyGSTOKDFGXRUKGX-QIKJAYGVSA-N
MW449.93 g/mol
LogP2.03
Rot. Bonds4

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 52914389) 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-[(2,2-dimethyl-3,4-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-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID52914389
Molecular FormulaC23H28ClNO6
Molecular Weight449.93 g/mol
Exact Mass449.16
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1(C)CNc2cc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4O)ccc3Cl)ccc2O1
InChIInChI=1S/C23H28ClNO6/c1-23(2)11-25-16-8-12(3-6-17(16)31-23)7-14-9-13(4-5-15(14)24)22-21(29)20(28)19(27)18(10-26)30-22/h3-6,8-9,18-22,25-29H,7,10-11H2,1-2H3/t18-,19-,20+,21?,22+/m1/s1
InChIKeyGSTOKDFGXRUKGX-QIKJAYGVSA-N
XLogP2.03
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2,2-dimethyl-3,4-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-[(2,2-dimethyl-3,4-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-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 52914389) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2,2-dimethyl-3,4-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-[(2,2-dimethyl-3,4-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-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1(C)CNc2cc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4O)ccc3Cl)ccc2O1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GSTOKDFGXRUKGX-QIKJAYGVSA-N. The full InChI is InChI=1S/C23H28ClNO6/c1-23(2)11-25-16-8-12(3-6-17(16)31-23)7-14-9-13(4-5-15(14)24)22-21(29)20(28)19(27)18(10-26)30-22/h3-6,8-9,18-22,25-29H,7,10-11H2,1-2H3/t18-,19-,20+,21?,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(2,2-dimethyl-3,4-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 2.03, 4 rotatable bonds, 5 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-[(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 52914389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).