[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(4-methylbenzoyl)amino]oxan-3-yl] 4-methylbenzoate

C23H27NO7 — CID 54751685

IUPAC[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(4-methylbenzoyl)amino]oxan-3-yl] 4-methylbenzoate
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H27NO7/c1-13-4-8-15(9-5-13)21(27)24-18-19(26)17(12-25)30-23(29-3)20(18)31-22(28)16-10-6-14(2)7-11-16/h4-11,17-20,23,25-26H,12H2,1-3H3,(H,24,27)/t17-,18+,19+,20+,23-/m1/s1
InChIKeyJAFWXWFXUIGQMJ-YCNIMBIBSA-N
MW429.47 g/mol
LogP1.35
Rot. Bonds6

About [(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(4-methylbenzoyl)amino]oxan-3-yl] 4-methylbenzoate

[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(4-methylbenzoyl)amino]oxan-3-yl] 4-methylbenzoate (PubChem CID 54751685) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(4-methylbenzoyl)amino]oxan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(4-methylbenzoyl)amino]oxan-3-yl] 4-methylbenzoate
PubChem CID54751685
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(4-methylbenzoyl)amino]oxan-3-yl] 4-methylbenzoate
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H27NO7/c1-13-4-8-15(9-5-13)21(27)24-18-19(26)17(12-25)30-23(29-3)20(18)31-22(28)16-10-6-14(2)7-11-16/h4-11,17-20,23,25-26H,12H2,1-3H3,(H,24,27)/t17-,18+,19+,20+,23-/m1/s1
InChIKeyJAFWXWFXUIGQMJ-YCNIMBIBSA-N
XLogP1.35
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(4-methylbenzoyl)amino]oxan-3-yl] 4-methylbenzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(4-methylbenzoyl)amino]oxan-3-yl] 4-methylbenzoate (CID 54751685) is [(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(4-methylbenzoyl)amino]oxan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(4-methylbenzoyl)amino]oxan-3-yl] 4-methylbenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(4-methylbenzoyl)amino]oxan-3-yl] 4-methylbenzoate is CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(4-methylbenzoyl)amino]oxan-3-yl] 4-methylbenzoate?
The InChIKey is JAFWXWFXUIGQMJ-YCNIMBIBSA-N. The full InChI is InChI=1S/C23H27NO7/c1-13-4-8-15(9-5-13)21(27)24-18-19(26)17(12-25)30-23(29-3)20(18)31-22(28)16-10-6-14(2)7-11-16/h4-11,17-20,23,25-26H,12H2,1-3H3,(H,24,27)/t17-,18+,19+,20+,23-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(4-methylbenzoyl)amino]oxan-3-yl] 4-methylbenzoate?
[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(4-methylbenzoyl)amino]oxan-3-yl] 4-methylbenzoate has a molecular weight of 429.47 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[(4-methylbenzoyl)amino]oxan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 54751685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).