[(2S,3R,4S,5S,6R)-6-carbamoyl-2-hydroxy-5-(oxan-2-yloxy)-4-phenylmethoxyoxan-3-yl] acetate

C20H27NO8 — CID 140537014

IUPAC[(2S,3R,4S,5S,6R)-6-carbamoyl-2-hydroxy-5-(oxan-2-yloxy)-4-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OC2CCCCO2)[C@H](C(N)=O)O[C@@H]1O
InChIInChI=1S/C20H27NO8/c1-12(22)27-18-15(26-11-13-7-3-2-4-8-13)16(17(19(21)23)29-20(18)24)28-14-9-5-6-10-25-14/h2-4,7-8,14-18,20,24H,5-6,9-11H2,1H3,(H2,21,23)/t14?,15-,16-,17+,18+,20-/m0/s1
InChIKeyGYJPAFCALQDYEY-UYTBKTMISA-N
MW409.44 g/mol
LogP0.62
Rot. Bonds7

About [(2S,3R,4S,5S,6R)-6-carbamoyl-2-hydroxy-5-(oxan-2-yloxy)-4-phenylmethoxyoxan-3-yl] acetate

[(2S,3R,4S,5S,6R)-6-carbamoyl-2-hydroxy-5-(oxan-2-yloxy)-4-phenylmethoxyoxan-3-yl] acetate (PubChem CID 140537014) has the molecular formula C20H27NO8 and a molecular weight of 409.44 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-6-carbamoyl-2-hydroxy-5-(oxan-2-yloxy)-4-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-6-carbamoyl-2-hydroxy-5-(oxan-2-yloxy)-4-phenylmethoxyoxan-3-yl] acetate
PubChem CID140537014
Molecular FormulaC20H27NO8
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name[(2S,3R,4S,5S,6R)-6-carbamoyl-2-hydroxy-5-(oxan-2-yloxy)-4-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OC2CCCCO2)[C@H](C(N)=O)O[C@@H]1O
InChIInChI=1S/C20H27NO8/c1-12(22)27-18-15(26-11-13-7-3-2-4-8-13)16(17(19(21)23)29-20(18)24)28-14-9-5-6-10-25-14/h2-4,7-8,14-18,20,24H,5-6,9-11H2,1H3,(H2,21,23)/t14?,15-,16-,17+,18+,20-/m0/s1
InChIKeyGYJPAFCALQDYEY-UYTBKTMISA-N
XLogP0.62
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-6-carbamoyl-2-hydroxy-5-(oxan-2-yloxy)-4-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6R)-6-carbamoyl-2-hydroxy-5-(oxan-2-yloxy)-4-phenylmethoxyoxan-3-yl] acetate (CID 140537014) is [(2S,3R,4S,5S,6R)-6-carbamoyl-2-hydroxy-5-(oxan-2-yloxy)-4-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-6-carbamoyl-2-hydroxy-5-(oxan-2-yloxy)-4-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-6-carbamoyl-2-hydroxy-5-(oxan-2-yloxy)-4-phenylmethoxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OC2CCCCO2)[C@H](C(N)=O)O[C@@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-6-carbamoyl-2-hydroxy-5-(oxan-2-yloxy)-4-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is GYJPAFCALQDYEY-UYTBKTMISA-N. The full InChI is InChI=1S/C20H27NO8/c1-12(22)27-18-15(26-11-13-7-3-2-4-8-13)16(17(19(21)23)29-20(18)24)28-14-9-5-6-10-25-14/h2-4,7-8,14-18,20,24H,5-6,9-11H2,1H3,(H2,21,23)/t14?,15-,16-,17+,18+,20-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-6-carbamoyl-2-hydroxy-5-(oxan-2-yloxy)-4-phenylmethoxyoxan-3-yl] acetate?
[(2S,3R,4S,5S,6R)-6-carbamoyl-2-hydroxy-5-(oxan-2-yloxy)-4-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 409.44 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-6-carbamoyl-2-hydroxy-5-(oxan-2-yloxy)-4-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 140537014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).