[(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate

C25H31NO8 — CID 10766858

IUPAC[(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate
SMILESCOC[C@H](OC)[C@H]1O[C@H]([C@@H](CO)NC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC
InChIInChI=1S/C25H31NO8/c1-30-15-19(31-2)21-22(32-3)23(34-25(29)17-12-8-5-9-13-17)20(33-21)18(14-27)26-24(28)16-10-6-4-7-11-16/h4-13,18-23,27H,14-15H2,1-3H3,(H,26,28)/t18-,19+,20-,21-,22+,23+/m1/s1
InChIKeyNCJVRNKNYAOFDI-AJIIZAQNSA-N
MW473.52 g/mol
LogP1.45
Rot. Bonds11

About [(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate

[(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate (PubChem CID 10766858) has the molecular formula C25H31NO8 and a molecular weight of 473.52 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate
PubChem CID10766858
Molecular FormulaC25H31NO8
Molecular Weight473.52 g/mol
Exact Mass473.20
IUPAC Name[(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate
SMILESCOC[C@H](OC)[C@H]1O[C@H]([C@@H](CO)NC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC
InChIInChI=1S/C25H31NO8/c1-30-15-19(31-2)21-22(32-3)23(34-25(29)17-12-8-5-9-13-17)20(33-21)18(14-27)26-24(28)16-10-6-4-7-11-16/h4-13,18-23,27H,14-15H2,1-3H3,(H,26,28)/t18-,19+,20-,21-,22+,23+/m1/s1
InChIKeyNCJVRNKNYAOFDI-AJIIZAQNSA-N
XLogP1.45
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,4S,5R)-5-[(1S)-1,2-dimethoxyethyl]-4-methoxy-2-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]oxolan-3-yl] benzoate
CID 10577233
[(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate
CID 11045184
[(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 90941981
[(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate
CID 70023241
[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926193
[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 139195325
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[6-(1,2-dimethoxyethyl)-2,4,5-trimethoxyoxan-3-yl] acetate
CID 568173
[(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate
CID 69240332

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate (CID 10766858) is [(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate is COC[C@H](OC)[C@H]1O[C@H]([C@@H](CO)NC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC.
What is the InChIKey of [(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate?
The InChIKey is NCJVRNKNYAOFDI-AJIIZAQNSA-N. The full InChI is InChI=1S/C25H31NO8/c1-30-15-19(31-2)21-22(32-3)23(34-25(29)17-12-8-5-9-13-17)20(33-21)18(14-27)26-24(28)16-10-6-4-7-11-16/h4-13,18-23,27H,14-15H2,1-3H3,(H,26,28)/t18-,19+,20-,21-,22+,23+/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate?
[(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate has a molecular weight of 473.52 g/mol, XLogP of 1.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-2-[(1R)-1-benzamido-2-hydroxyethyl]-5-[(1S)-1,2-dimethoxyethyl]-4-methoxyoxolan-3-yl] benzoate is sourced from PubChem (CID 10766858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).